Record Details

DFT quantum chemical calculations (Fukui functions, NLO, TDOS, OPDOS, DNA/ECT) on 4-(dec-2yn-1-yloxy)phthalonitrile

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title DFT quantum chemical calculations (Fukui functions, NLO, TDOS, OPDOS, DNA/ECT) on 4-(dec-2yn-1-yloxy)phthalonitrile
 
Creator Uzun, Serap
 
Subject Phthalonitrile
DFT
NLO
OPDOS
ECT
 
Description 823-830
In this study, structural and electronic properties of 4-(dec-2yn-1-yloxy)phthalonitrile are analyzed theoretically. The
optimized structure in the gas phase of the title compound is achieved by density functional theory method with the B3LYP
hybrid functional using 6-31G (d,p) basis set. Then, IR, 1H-NMR, 13C-NMR spectroscopic properties of the title molecule
are calculated and compared with the corresponding experimentally ones. Besides these, the molecular electrostatic potential
surface, frontier molecular orbitals, chemical activity, Fukui function analysis, nonlinear optical properties (NLO) in
different solvent environments, total, partial and overlap population density of state diagrams are derived. Finally, the
interactions between the title molecule with adenine, cytosine, thymine and guanine which are DNA bases are investigated
by using the electrophilicity-based charge transfer method and charge transfer. According to NLO calculations, the value of
the first hyperpolarizability of the title compound in the gas phase is found nearly twenty two times more than that of urea.
 
Date 2022-08-16T08:59:26Z
2022-08-16T08:59:26Z
2022-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60302
https://doi.org/10.56042/ijc.v61i8.65021
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(08) [AUG 2022]