CN107563121A - The Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution - Google Patents
The Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution Download PDFInfo
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Abstract
A kind of Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution, selection need to predict the tetraphenylporphyrin compound of property；Draw molecular structure；Structure optimization is carried out with the B3LYP methods in density functional theory, to four constant Complete Convergences, information and bond distance, the information of bond angle and dihedral angle of molecular structure energy are extracted in output file, list is compared, the Ground-state Structures output file xx.log of Porphyrin Molecule is preserved into xx.gjf files, the method for reusing B3LYP in time-depentent DFT, calculated, to four constant Complete Convergences, output file is obtained；Absorption spectrum is extracted, the tetraphenylporphyrin compound property substituted by absorption spectrum variation prediction different substituents.The Forecasting Methodology effectively can avoid other materials from disturbing, and obtain porphyrin compound orbital energy level value, absorption spectrum of different substituents substitution etc., then the property of Series of Porphyrins is predicted according to theoretical value.
Description
Technical field
The invention belongs to quantum chemistry calculation technical field, is related to one kind using density functional theory prediction different substituents
The method of substituted tetraphenylporphyrin compound property.
Background technology
Porphyrin and its derivative are widespread in nature, and largely research is concentrated mainly on its optical physics
In terms of matter.Many researchers adjust some porphyrin compound UV absorption light by adjusting the difference of the substituent on porphin ring
The coverage of spectrum, and then widen its application in different research fields.Based dye is a kind of n with conjugation condensed ring
Type semi-conducting material, this material not only has superior light thermal property and chemical stability, and is inhaled with strong visible ray
Scope is received, lifetime of excited state is longer, has the advantages that higher fluorescence quantum yield, in the hotter organic electroluminescence of current research
Application is than wide in terms of luminescent material and organic dye molecule probe.Porphyrin and imide analog compounds each have its only
Special performance, people also bring together the advantages of how exploration is by both it, to develop the more superior material of performance.
If it is possible to which both compounds are combined into porphyrin-dye molecule array from different perspectives, come in a different manner
Porphyrin-acid imide molecular array molecule is constructed, is expected to obtain the molecule with more preferable photoelectric properties.Quantum chemical method can be from
The properties of theoretical angle research molecule, such as Ground-state Structures and energy, excited energy and fluorescence lifetime property.From reason
The angle of opinion helps the design of experimental program, helps researcher to save time and efforts, cost-effective, for experimental study
Tool has very important significance.
The content of the invention
It is an object of the invention to provide the tetraphenylporphyrin that a kind of high, the simple and easy different substituents of accuracy rate substitute
The Forecasting Methodology of compound property, the design of experimental program is helped from the angle of theory.
To achieve the above object, the technical solution adopted in the present invention is：A kind of tetraphenyl porphin of different substituents substitution
The Forecasting Methodology of quinoline compound property, it is characterised in that the Forecasting Methodology is specifically carried out according to the following steps：
1）Selection needs to predict the tetraphenylporphyrin compound of property；Selected tetraphenylporphyrin is drawn with GaussView5.0 programs
The molecular structure of compound Porphyrin Molecule；
2）Using the B3LYP methods in density functional theory, structure optimization is carried out to selected molecule, until required four
Constant Complete Convergence, Computing terminate and obtain output file；Carried in the output file xx.log of Ground-state Structures optimization
Take the information of all porphyrin compound molecular structure energy, Ground-state Structures optimization output file xx.log in extract bond distance,
The information of bond angle and dihedral angle, list are compared,
3）The Ground-state Structures output file xx.log of Porphyrin Molecule is preserved into xx.gjf files, reuses TD-DFT calculation reason
The B3LYP method in, 6-311+G* base groups, from polarization continuity model, chloroform solvent, use keyword
" TDDFT ", submit and calculate operation, input order：TDDFT B3LYP/6-311+G*；Calculated with Gaussian09 softwares, until
Four required constant Complete Convergences, Computing terminate and obtain output file；
4）From step 3）Absorption spectrum is extracted in output file, four substituted by absorption spectrum variation prediction different substituents
Phenyl porphyrin compound property.
Forecasting Methodology of the present invention is effectively utilized the B3LYP methods in density functional theory, to different substituents substitution
Porphyrin compound system model carries out structure optimization, and carries out spectrum calculating by TDDFT/B3LYP/6-31+G* methods.Compare
Experiment faster can more accurately obtain the output informations such as bond distance, bond angle, dihedral angle, energy, absorption spectrum, effectively prevent
The interference of other materials, and the porphyrin compound orbital energy level value of different substituents substitution, absorption spectrum etc. can be obtained, then
The property of Series of Porphyrins is predicted according to theoretical value.Expenditures have been saved while consumption when reducing, have been had very big
Superiority, future is instructed to play the important and pivotal role in terms of scientific experiment and material development.Forecasting Methodology of the present invention
The properties such as the porphyrin geometric configuration of different substituents substitution, molecular orbital energy level size, absorption spectrum can be simulated, ground
Study carefully porphyrin compound substituent is influenceed on the properties of tetraphenylporphyrin, and certain theoretical foundation is provided for experiment.
Brief description of the drawings
The frontier molecular orbitals charge density distribution of six kinds of selected porphyrin compounds in Fig. 1 Forecasting Methodologies of the present invention.
Six kinds of selected porphyrin compound frontier molecular orbital energy levels distribution maps in Fig. 2 Forecasting Methodologies of the present invention.
Embodiment
The invention will be further described with reference to the accompanying drawings and detailed description.
The invention provides one kind to utilize density functional theory（DFT）Predict different substituents to porphyrin compound property shadow
Loud method, specifically carry out according to the following steps：
1）The following six kinds of Porphyrin Molecules of selection are as research object：
P1：5,10,15,20- tetraphenylporphyrins（TPP）；
P2：5- (- 4- aminophenyls) -10,15,20- Triphenylporphyrins（TA1PP）；
P3：5,15- (two -4- aminophenyls) -10,20- diphenyl porphyrins（TA2PP-trans）；
P4：5- (N- normal-butyl -3,4,9,10- acid imides-N,Phenyl) -10,15,20- Triphenylporphyrins（Por-SBPTCD）；
P5：N, N '-two-(5,10,15,20- tetraphenylporphyrins) -3,4,9,10- acid imides（Por-PTCD-Por）；
P6：5,15- (two-N- normal-butyl -3,4,9,10- acid imides-N’Phenyl) -10,20- diphenyl porphyrins（SBPTCD-
Por-SBPTCD）；
The molecular structure of above-mentioned six kinds of Porphyrin Molecules is drawn with GaussView5.0 programs.
The conformation of the molecular structure of all Porphyrin Molecules is in minimum energy state.
GaussView5.0 programs are the desktop platform programs that Gauss software is developed according to demand, can pass through the program
Required molecular configuration is drawn, Gaussian09 programs is submitted to and is calculated, GaussView5.0 can be used after the completion of calculating
Read and calculate data.
2）The structure optimization of ground state：
Using density functional theory（DFT）In B3LYP methods, i.e. DFT-B3LYP, using B3LYP methods（Use Becke tri-
Parameter hydridization function and LYP correlation functions）Structure optimization is carried out to selected molecule.
DFT is one of functional most popular so far, and its applicability is extensive, and result of calculation is reliable.
6-311+G* base groups are selected in the structure optimization of ground state；Using keyword opt, submit and calculate operation, input order：
DFT/B3LYP/6-311+G*opt；Run quantum Chemical Software bag（Gaussian09）, the calculating operation submitted is utilized close
Spend Functional Theory（DFT）In B3LYP methods carry out computing, until four required constant Complete Convergences, i.e. output result
In four constants all reach " yes ", Computing terminates and obtains output file；
Four described constants refer to：The maximum of power（MaximumForCe）, the equal Fang Li of root（RMSForCe）, maximum displacement
（MaximumDisPlaCement）With root mean square displacement（RMSDisPlacement）.Four constants are to judge Gaussian09
Whether reliable four constants of the output result that sequential operation is drawn are, it is necessary to which this four constants are all shown " yes ".Gaussian09
Four constants in program output result all reach " yes ", just illustrate that calculated molecular model reaches most rock-steady structure, i.e. institute
The molecular model of calculating reaches standard, and result of calculation can be similar with experiment value.
The information of six kinds of porphyrin compound molecular structure energy is extracted in the output file xx.log of Ground-state Structures optimization,
It is shown in Table 1.As shown in Table 1, among six kinds of porphyrin compounds, compound P6（Por-SBPTCD-Por）Electronics gross energy be most
Small, it is most stable of in this six molecules to illustrate this molecular structures of P6, and the introducing of imide group can make porphyrin
Compound more they tends to stabilization.
The energy value of 1 six kinds of porphyrin compound molecules of table
The information of bond distance, bond angle and dihedral angle is extracted in the output file xx.log of Ground-state Structures optimization, list is compared, from
From the point of view of the bond distance's data of table 2, different substituents are not very big to the bond distance in porphyrin ring and the influence of bond angle.The data of dihedral angle can
Know, after imide substituents are introduced in Porphyrin Molecule, dihedral angle can be reduced to 65.24 ° from 69.90 °, illustrate acyl
The introducing of imines substituent, the planar structure of porphyrin compound is set to be distorted slightly.
The bond distance of the Series of Porphyrins of table 2（Å）, bond angle and dihedral angle（º）
The frontier orbit cloud density of above-mentioned six kinds of Porphyrin Molecules is obtained in the output file xx.chk of Ground-state Structures optimization
Distribution map（As shown in Figure 1）And the size of its HOMO-2, HOMO-1, HOMO, LUMO, LUMO+1, LUMO+2 energy level difference（Such as
Shown in Fig. 2 and table 3）.
3 six kinds of porphyrin compound molecule frontier molecular orbitals energy of table and energy level difference Eg
It was found from the result of calculation of table 3, when introducing-porphyrin array in the molecule to P6, P6 molecular energy level difference EgValue drop
1.245eV is arrived, this is the molecule that energy level difference is minimum in this six kinds of porphyrin compounds, its EHOMO、ELUMORespectively -3.663eV, -
4.908eV.Illustrate that this structure has chemical reactivity well, great polarizability and relatively low dynamic stabilization
Property.Therefore, the introducing of base is advantageous to the transfer of electronics and the separation of electric charge and improves the activity of Porphyrin Molecule chemical reaction.
As can be seen from Figure 2, in TA1PP、TA2In the HOMO tracks of tri- kinds of porphyrins of PP-trans and TPP, cloud density is main
Porphin ring and amino part are concentrated on, and in the HOMO tracks of bis- kinds of porphyrins of Por-SBPTCD and SBPTCD-Por-SBPTCD, electricity
Sub- cloud density is mainly appeared on porphyrin ring, and cloud density is mainly distributed on parent in Por-PTCD-Por HOMO tracks
Porphyrin ring and substituent（Acid imide-porphyrin）On central porphyrin ring.And TA1PP、TA2These three porphyrins of PP-trans, TPP
LUMO tracks on electron cloud be concentrated mainly on porphin ring, Por-SBPTCD, Por-PTCD-Por and SBPTCD-Por-
Cloud density is mainly appeared on substituent on the LUMO tracks of these three porphyrin compounds of SBPTCD.In addition, from theory
From the perspective of, the property of substituent can influence EHOMO、ELUMOAnd EgSize, if instead of base be an electron supplying capacity compared with
Strong group, then its introducing can increase EHOMO, and if the introducing of the molecule containing longer conjugation Π chains, E can be madeLUMOAnd Eg
Reduce.
3）By step 2）The Ground-state Structures output file xx.log for the Porphyrin Molecule that Computer computing obtains after terminating is protected
Xx.gjf files are saved as, reuse time-depentent DFT（TDDFT）Middle B3LYP method, 6-311+G* base groups, from pole
Change continuity model（PCM）, chloroform（CHCl3）Solvent, using keyword " TDDFT ", submit and calculate operation, input life
Order：TDDFT B3LYP/6-311+G*；Calculated with Gaussian09 softwares, until four required constant Complete Convergences, meter
Calculation machine computing terminates and obtains output file；The information of the absorption spectrum extracted from output file xx.log files, such as table 4
It is shown：
Table 4 calculates the ultraviolet-visible absorption spectroscopy data of six kinds of porphyrin compounds of gained
As shown in Table 4, due to the introducing of imide group, increase conjugated chain, and then the absorption light of porphyrin compound can be made
Red shift occurs for spectrum, and maximum absorption wavelength moves to long wave.The efficient photoelectric transformation efficiency light absorbs stronger dependent on molecule are strong
Degree and wider absorption region, absorption spectrum represent that it increases the width of absorption spectrum, then improve photoelectricity there occurs red shift
Material transformation efficiency.
This Forecasting Methodology calculates the geometry structure for the TPP derivatives that have studied different substituents modification using DFT and TD-DFT
Type, molecular orbital energy level, the property of absorption spectrum are simulated.Understand different substituents to above-mentioned six kinds of porphyrin chemical combination
（TA1PP、TA2PP-trans、TPP、Por-SBPTCD、Por-PTCD-Por、SBPTCD-Por-SBPTCD）Structural parameters such as
It is not very big that bond distance, bond angle and dihedral angle, which influence,.However, the introducing of different substituents is close for frontier molecular orbitals and electron cloud
The distribution influence of degree is bigger.When an amino is introduced in TPP, LUMO tracks reduce 0.12eV, and when introducing
During two amino, what LUMO tracks reduced is not apparent.But when imide group is introduced in porphyrin ring, front point
The change of sub-track is obvious, and the energy level of LUMO tracks about reduces 1.3eV or so, and the energy level value of HOMO tracks also has
Obvious rise.It was found from the analytic angle of absorption spectrum, the introducing of imide group, make the growth of conjugated chain, Jin Erhui
Make the absorption spectrum of porphyrin compound that red shift occur.The efficient photoelectric transformation efficiency optical absorption intensity stronger dependent on molecule and
Wider absorption region, absorption spectrum represent that it increases the width of absorption spectrum, then improve photoelectric material there occurs red shift
Transformation efficiency.
Claims (4)
- A kind of 1. Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution, it is characterised in that the prediction side Method is specifically carried out according to the following steps：1）Selection needs to predict the tetraphenylporphyrin compound of property；Selected tetraphenylporphyrin is drawn with GaussView5.0 programs The molecular structure of compound Porphyrin Molecule；2）Using the B3LYP methods in density functional theory, structure optimization is carried out to selected molecule, until required four Constant Complete Convergence, Computing terminate and obtain output file；Carried in the output file xx.log of Ground-state Structures optimization Take the information of all porphyrin compound molecular structure energy, Ground-state Structures optimization output file xx.log in extract bond distance, The information of bond angle and dihedral angle, list are compared,3）The Ground-state Structures output file xx.log of Porphyrin Molecule is preserved into xx.gjf files, reuses TD-DFT calculation reason The B3LYP method in, 6-311+G* base groups, from polarization continuity model, chloroform solvent, use keyword " TDDFT ", submit and calculate operation, input order：TDDFT B3LYP/6-311+G*；Calculated with Gaussian09 softwares, until Four required constant Complete Convergences, Computing terminate and obtain output file；4）From step 3）Absorption spectrum is extracted in output file, four substituted by absorption spectrum variation prediction different substituents Phenyl porphyrin compound property.
- 2. the Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution according to claim 1, it is special Sign is, the step 1）The conformation of the molecular structure of all Porphyrin Molecules is in minimum energy state.
- 3. the Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution according to claim 1, it is special Sign is, the step 2）In structure optimization：From 6-311+G* base groups；Using keyword opt, submit and calculate operation, it is defeated Enter order：DFT/B3LYP/6-311+G*opt；Quantum Chemical Software bag is run, utilizes density general the calculating operation submitted B3LYP methods in letter theory carry out computing, until four required constants all reach " yes " completely.
- 4. the Forecasting Methodology of the tetraphenylporphyrin compound property of different substituents substitution according to claim 3, it is special Sign is that described four constants are maximum, the equal Fang Li of root, maximum displacement and the root mean square displacement of power.
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| CN108658994A (en) * | 2018-04-17 | 2018-10-16 | 华南理工大学 | A kind of porphyrin organic molecule acceptor material and the preparation method and application thereof |
| CN109545286A (en) * | 2018-11-02 | 2019-03-29 | 北方民族大学 | The prediction technique of pyrroles's condensed ring heterocyclic compounds wavelength of fluorescence based on density functional theory |
| CN109637593A (en) * | 2018-11-14 | 2019-04-16 | 辽宁石油化工大学 | A kind of prediction technique of the anthraquinone Diamines conjugated compound oxidation-reduction quality based on density functional theory |
| CN111312928A (en) * | 2020-03-12 | 2020-06-19 | 昆明理工大学 | Semiconductor device for changing band gap through thermal induction |
| US11942191B2 (en) | 2019-10-15 | 2024-03-26 | Tencent Technology (Shenzhen) Company Limited | Compound property prediction method and apparatus, computer device, and readable storage medium |
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Cited By (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108658994A (en) * | 2018-04-17 | 2018-10-16 | 华南理工大学 | A kind of porphyrin organic molecule acceptor material and the preparation method and application thereof |
| CN109545286A (en) * | 2018-11-02 | 2019-03-29 | 北方民族大学 | The prediction technique of pyrroles's condensed ring heterocyclic compounds wavelength of fluorescence based on density functional theory |
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| US11942191B2 (en) | 2019-10-15 | 2024-03-26 | Tencent Technology (Shenzhen) Company Limited | Compound property prediction method and apparatus, computer device, and readable storage medium |
| CN111312928A (en) * | 2020-03-12 | 2020-06-19 | 昆明理工大学 | Semiconductor device for changing band gap through thermal induction |
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