A quantum mechanical approach to electrochemical behavior of spirochromics

Mine Yurtsever; Belkis Ustamehmetoglu; A. Sezai Sarac; A. Mannschreck

doi:10.1002/(SICI)1097-461X(1999)75:2<111::AID-QUA4>3.0.CO;2-F

A quantum mechanical approach to electrochemical behavior of spirochromics

Mine Yurtsever^*
, Belkis Ustamehmetoglu
, A. Sezai Sarac
, A. Mannschreck

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

Fully optimized semiempirical quantum-chemical calculations of photochromic spiropyrans are presented. The vertical ionization potentials are calculated and their variation with substitutions are correlated to experimental oxidation potentials. The effects of the substitutions are studied and the partial charges on indoline and pyran components generated by HOMO are found to be responsible for the variations. The deactivating groups on the indoline ring system and deactivating groups on the pyran system increase the ionization potential and, consecutively, the oxidation potential.

Original language	English
Pages (from-to)	111-117
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	75
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1999)75:2<111::AID-QUA4>3.0.CO;2-F
Publication status	Published - 1999

Keywords

Electrochemistry
Photochromic molecules
Quantum mechanics
Semiempirical
Spiropyrans

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10.1002/(SICI)1097-461X(1999)75:2<111::AID-QUA4>3.0.CO;2-F

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title = "A quantum mechanical approach to electrochemical behavior of spirochromics",

abstract = "Fully optimized semiempirical quantum-chemical calculations of photochromic spiropyrans are presented. The vertical ionization potentials are calculated and their variation with substitutions are correlated to experimental oxidation potentials. The effects of the substitutions are studied and the partial charges on indoline and pyran components generated by HOMO are found to be responsible for the variations. The deactivating groups on the indoline ring system and deactivating groups on the pyran system increase the ionization potential and, consecutively, the oxidation potential.",

keywords = "Electrochemistry, Photochromic molecules, Quantum mechanics, Semiempirical, Spiropyrans",

author = "Mine Yurtsever and Belkis Ustamehmetoglu and \{Sezai Sarac\}, A. and A. Mannschreck",

year = "1999",

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TY - JOUR

T1 - A quantum mechanical approach to electrochemical behavior of spirochromics

AU - Yurtsever, Mine

AU - Ustamehmetoglu, Belkis

AU - Sezai Sarac, A.

AU - Mannschreck, A.

PY - 1999

Y1 - 1999

N2 - Fully optimized semiempirical quantum-chemical calculations of photochromic spiropyrans are presented. The vertical ionization potentials are calculated and their variation with substitutions are correlated to experimental oxidation potentials. The effects of the substitutions are studied and the partial charges on indoline and pyran components generated by HOMO are found to be responsible for the variations. The deactivating groups on the indoline ring system and deactivating groups on the pyran system increase the ionization potential and, consecutively, the oxidation potential.

AB - Fully optimized semiempirical quantum-chemical calculations of photochromic spiropyrans are presented. The vertical ionization potentials are calculated and their variation with substitutions are correlated to experimental oxidation potentials. The effects of the substitutions are studied and the partial charges on indoline and pyran components generated by HOMO are found to be responsible for the variations. The deactivating groups on the indoline ring system and deactivating groups on the pyran system increase the ionization potential and, consecutively, the oxidation potential.

KW - Electrochemistry

KW - Photochromic molecules

KW - Quantum mechanics

KW - Semiempirical

KW - Spiropyrans

UR - https://www.scopus.com/pages/publications/0008659023

U2 - 10.1002/(SICI)1097-461X(1999)75:2<111::AID-QUA4>3.0.CO;2-F

DO - 10.1002/(SICI)1097-461X(1999)75:2<111::AID-QUA4>3.0.CO;2-F

M3 - Article

AN - SCOPUS:0008659023

SN - 0020-7608

VL - 75

SP - 111

EP - 117

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

A quantum mechanical approach to electrochemical behavior of spirochromics

Abstract

Keywords

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