New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux

2003 ◽  
Vol 107 (19) ◽  
pp. 3577-3579 ◽  
Author(s):  
Jin Yong Lee ◽  
Byung Jin Mhin ◽  
Kwang S. Kim
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Chemical Parameter ◽  
Quantum Chemical Parameter ◽  
Charge Flux

Perturbation theory of substituent effect. Importance of the field effect in transmission of the substituent effect

1980 ◽  
Vol 45 (6) ◽  
pp. 1655-1661 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Field Effect ◽  
Adequate Description ◽  
Meta Position ◽  
Unsaturated Carboxylic Acids

Various quantum chemical approaches to the problem of transmission of the substituent effect were compared. It was shown that inclusion of the electronic repulsion (field effect) was necessary to give a true picture of differences in ρ constants for reactions of the cis and trans isomers of substituted unsaturated carboxylic acids; the same holds for an adequate description of transmission of the substituent effect from the meta position on a given skeleton.

Dihydronaphthalenone Carboxylates - Spectral Characteristics and Structure

1997 ◽  
Vol 52 (5) ◽  
pp. 457-461 ◽  
Author(s):  
Sn. Bakalova ◽  
A. Georgieva ◽  
P. Nikolov ◽  
E. Stanoeva
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Methyl Esters ◽  
Spectral Characteristics ◽  
Absorption Bands ◽  
Tautomeric Forms ◽  
Luminescence Characteristics

Abstract The absorption and luminescence characteristics of a group of newly synthesized methyl esters of 2-alkyl (p-substituted-aryl) -aminomethylene-3,4-dihydro-1(2 H)-naphthalenone-4-carboxylic acids have been investigated. The studied compounds may exist in three tautomeric forms. On the basis of comparison of their electronic spectra to those of similar substances, the observed substituent effect on the position of the UV-VIS absorption bands, the IR spectra and the results of PPP-SCF-CI quantum-chemical calculations it is concluded that the keto tautomer predominates in solution.

Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer

2013 ◽  
Vol 144 (10) ◽  
pp. 1525-1535 ◽  
Author(s):  
Nebojša Banjac ◽  
Nemanja Trišović ◽  
Željko Vitnik ◽  
Vesna Vitnik ◽  
Nataša Valentić ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Intramolecular Charge Transfer

Association ofN-(Pyridin-2-yl),N′-substituted Ureas with 2-Amino-1,8-naphthyridines and Benzoates: NMR and Quantum Chemical Studies of the Substituent Effect on Complexation

2013 ◽  
Vol 78 (15) ◽  
pp. 7582-7593 ◽  
Author(s):  
Borys Ośmiałowski ◽  
Karina Mroczyńska ◽  
Erkki Kolehmainen ◽  
Magdalena Kowalska ◽  
Arto Valkonen ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Acceptor substituent effect on triphenylamine-based organic dye sensitizers for DSSCs: quantum chemical study

2021 ◽  
Author(s):  
Raman Govindarasu ◽  
Muthugoundar Karuppugoundar Subramanian ◽  
Ammasi Arunkumar ◽  
Shajahan Shanavas ◽  
Ponnusamy Munusamy Anbarasan ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Organic Dye ◽  
Acceptor Substituent

scholarly journals Most of the field/inductive substituent effect works through the bonds

2019 ◽  
Vol 25 (12) ◽  
Author(s):  
Halina Szatylowicz ◽  
Anna Jezuita ◽  
Krzysztof Ejsmont ◽  
Tadeusz M. Krygowski
Keyword(s):  
Electronic Structure ◽  
Active Region ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Inductive Effect ◽  
Quantum Chemical Modeling ◽  
Interaction Energies ◽  
Chemical Modeling ◽  
Strength Of Interaction ◽  
Central Carbon

AbstractAn application of the quantum chemical modeling allowed to investigate the nature of the field/inductive substituent effect (SE). For this purpose, series of X-tert-butyl···tert-butane (TTX) complexes (where X = NMe2, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, NO) were studied. A starting distance between central carbon atoms in substituted and unsubstituted fragments of TTX, dC1–C4, was the same as the distance C1–C4 in X-substituted bicyclo[2.2.2]octane (BCO), where the SE acts both via bonds and via space. A strength of interaction between substituted and unsubstituted components of TTX was described by deformation and interaction energies. The substituent effect on electronic structure through the bonds and the space was characterized using charge of the substituent active region (cSAR) approach. The comparison of the SE characteristics obtained for alicyclic BCO and for TTX complexes document a significantly stronger field/inductive effect through bonds than through space.

Sign in / Sign up

Export Citation Format

Share Document