Quantitative comparative analysis method for molecular orbital distributions according to state of charge, and system using same

Patent metadata

Field	Value
Publication number	US-2016378955-A1
Application number	US-201414902438-A
Country	US
Kind code	A1
Filing date	Jul 16, 2014
Priority date	Jul 18, 2013
Publication date	Dec 29, 2016
Grant date	—

Abstract

The present invention relates to a quantitative comparative analysis method for molecular orbital distributions that evaluates molecular orbital characteristics according to the neutral, anion and cation state of charge, and a quantitative comparative analysis system for molecular orbital distributions using the method. The present invention provides the advantage of enabling a quantitative comparison to be systematically carried out by representing a difference in molecular orbital distribution by means of a quantitative score, and thus, for a molecular orbital distribution calculated by means of a method based in quantum mechanics, the correlation of the charge-state-specific molecular orbital distribution change can be broken down using vector characteristics formed from three components from an MO-triangle.

First claim

1 . A method for quantitatively analyzing a molecular orbital distribution of a molecule depending on neutral, anionic, and cationic charge state thereof, comprising:
a) obtaining a MOD-Dscore value in the following steps i) to iii), the MOD-Dscore value accounting for a deviation in molecular orbital distributions of a HOMO (Highest Occupied Molecular Orbital) and a LUMO (Lowest Unoccupied Molecular Orbital) of the molecule in each of neutral, anionic, and cationic charge states: i) selecting HOMO and LUMO to be compared for molecular orbital distributions of the molecule in each of neutral, anionic, and cationic charge states, and computing molecular orbital distributions through a quantum chemistry calculation, ii) calculating structural properties of each molecular orbital by means of a RDM (Radially Discrete Mesh) calculation method, followed by matching with the molecular orbital distributions computed in step i) to obtain molecular orbital distributions according to the structural properties, and iii) calculating a MOD-Dscore (Molecular Orbital Distribution-Deviation Score) according to the following equation 2 by use of the molecular orbital distributions according to structural properties obtained through the two RDMs in step ii); b) projecting the HOMO and LUMO MOD-Dscore values in each of neutral, anionic, and cationic states onto 3D coordinates; and c) comparing the HOMO and LUMO MOD-Dscore values in each of neutral, anionic, and cationic states, represented on the 3D coordinates:
MOD-Dscore=1.0−TPD  (Equation 2)

(wherein TPD is defined as in the following Equation 3)

TPD
=

1
N



∑

k
=
1

N





Prof


(

A
k

)

-

Prof


(

B
k

)



(

Equation



3

)

(wherein Prof(A k ) and Prof(B k ) are molecular orbital values of respective RDM(k), and N is a total number of RDMs).

2 . The method of claim 1 , wherein the quantum chemistry calculation of step i) is conducted through distribution of the electron density function (ψ2), which is a square of the orbital wave function (ψ), in each point determined with regard to a molecular structure.

3 . The method of claim 1 , wherein the quantum chemistry calculation of step i) is conducted through single-point energy calculation or geometry optimization calculation.

4 . The method of claim 1 , wherein the calculation of structural properties of step ii) is carried out using (x,y,z) atomic coordinates.

5 . The method of claim 1 , wherein the RDM (Radially Discrete Mesh) calculation method of step ii) is carried out by creating meshes that are structured to expand at regular intervals in a radial direction, starting from a center of a molecule.

6 . The method of claim 5 , wherein the RDM (Radially Discrete Mesh) calculation method of step ii) employs a total number (N) of 50 to 300 of RDM.

7 . The method of claim 5 , wherein the RDM (Radially Discrete Mesh) calculation method of step ii) employs a total number (N) of 100 to 300 of RDM.

8 . The method of claim 1 , wherein the MOD-Dscore values of HOMO and LUMO in each of neutral, anionic, and cationic states in step b) are represented as a vector (M (neutral), M (anionic), M (cationic)).

9 . The method of claim 1 , wherein step c) comprises calculating CD-MOT according to the following Equation 4:
CD-MOT=( tr ( CS 2 ,CS 1 ), tr ( CS 3 ,CS 2 ), tr ( CS 1 ,CS 3 ))  (Equation 4)
(wherein tr(CS x , CS y )=M(CS x )/M(CS y ), M(CS x ) is a MOD-Dscore value for HOMO and LUMO in a CS x state, CS 1 represents a neutral state, CS 2 is an anionic state, and CS 3 is a cationic state).

10 . A system for quantitatively analyzing a molecular orbital distribution depending on charge state, comprising:
a) a MOD-Dscore determining module in which a MOD-Dscore value is obtained through the following steps i) to iii), the MOD-Dscore value accounting for deviation in molecular orbital distributions of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) of a molecule in each of neutral, anionic, and cationic charge states: i) selecting HOMO and LUMO to be compared for molecular orbital distributions of the molecule in each of neutral, anionic, and cationic charge states, and computing molecular orbital distributions through a quantum chemistry calculation, ii) calculating structural properties of each molecular orbital by means of a RDM (Radially Discrete Mesh) calculation method, followed by matching with the molecular orbital distributions computed in step i) to obtain molecular orbital distributions according to the structural properties, and iii) calculating a MOD-Dscore (Molecular Orbital Distribution-Deviation Score) of the following equation 2 by use of the molecular orbital distribution according to the structural properties obtained through the two RDMs in step ii); b) a 3-D representation module in which MOD-Dscore values of HOMO and LUMO in neutral, anionic, and cationic charge states of the molecule are projected onto 3D coordinates; and c) a comparison module in which the molecular orbital distributions of HOMO and LUMO in the three charge states of neutral, anion, and cation, represented on the 3D coordinates, are compared:
MOD-Dscore=1.0−TPD  (Equation 2)

(wherein TPD is defined as in the following Equation 3)

TPD
=

1
N



∑

Assignees

• Lg Chemical Ltd

Inventors

• Lee Seungyup
• Cho Hyesung

Classifications

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title

• G06F19/701 Primary

  Physics · mapped topic