Synthesis, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of ethyl 2-cyano-3-{5-(4-methylbenzenesulfonyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate: Experimental and quantum chemical approaches

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.12.080 ◽

2014 ◽

Vol 1061 ◽

pp. 140-149 ◽

Author(s):

R.N. Singh ◽

Poonam Rawat ◽

Amit Kumar

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Chemical Reactivity ◽

First Hyperpolarizability ◽

Multiple Interaction

Download Full-text

Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study

10.1016/j.poly.2016.06.041 ◽

2016 ◽

Vol 117 ◽

pp. 623-627 ◽

Author(s):

Sadegh Kaviani ◽

Mohammad Izadyar ◽

Mohammad Reza Housaindokht

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Chemical Reactivity ◽

Binding Energies ◽

Dft Study ◽

Reactivity Indices

Download Full-text

Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum chemical study

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.11.070 ◽

2015 ◽

Vol 1084 ◽

pp. 55-73 ◽

Author(s):

Anubha Srivastava ◽

Rashmi Mishra ◽

Sudhir Kumar ◽

Kapil Dev ◽

Poonam Tandon ◽

...

Keyword(s):

Quantum Chemical ◽

Chemical Reactivity ◽

Quantum Chemical Study ◽

Chemical Study ◽

Intramolecular Hydrogen Bonding ◽

First Hyperpolarizability ◽

Ft Ir ◽

Intramolecular Hydrogen ◽

Download Full-text

Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: A combined DFT and AIM approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.086 ◽

2012 ◽

Vol 92 ◽

pp. 295-304 ◽

Author(s):

R.N. Singh ◽

Amit Kumar ◽

R.K. Tiwari ◽

Poonam Rawat ◽

Vikas Baboo ◽

...

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Chemical Reactivity ◽

First Hyperpolarizability ◽

Resonance Assisted Hydrogen Bond ◽

Hydrogen Bond Analysis

Download Full-text

Studies on molecular structure, spectral analysis, chemical reactivity and first hyperpolarizability of a newly synthesized 1,9-bis[(4-isonicotinoyl)-hydrazonomethyl]-5-phenyl-dipyrromethane using experimental and theoretical approaches

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.08.037 ◽

2013 ◽

Vol 1052 ◽

pp. 67-75 ◽

Author(s):

R.N. Singh ◽

Amit Kumar ◽

Poonam Rawat ◽

R.K. Tiwari ◽

Ashok Kumar Singh

Keyword(s):

Molecular Structure ◽

Spectral Analysis ◽

Chemical Reactivity ◽

First Hyperpolarizability ◽

Theoretical Approaches

Download Full-text

Molecular structure, aromaticity, vibrational investigation and dual descriptor for chemical reactivity on 1- chloroisoquinoline using quantum chemical studies

Results in Materials ◽

10.1016/j.rinma.2020.100097 ◽

2020 ◽

Vol 6 ◽

pp. 100097

Author(s):

V. Vidhya ◽

A. Austine ◽

M. Arivazhagan

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Chemical Reactivity ◽

Dual Descriptor ◽

Chemical Studies ◽

Quantum Chemical Studies

Download Full-text

Molecular structure, hydrogen-bonding, chemical reactivity and first hyperpolarizability analysis of a new synthesized 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(2-nitrophenyl)-dipyrromethane: Experimental and theoretical (DFT and QTAIM) approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.08.050 ◽

2013 ◽

Vol 1052 ◽

pp. 165-176 ◽

Author(s):

R.K. Tiwari ◽

Amit Kumar ◽

Poonam Rawat ◽

R.N. Singh

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Chemical Reactivity ◽

First Hyperpolarizability

Download Full-text

Molecular structure, vibrational spectra, first hyperpolarizability and HOMO–LUMO analysis of p-acetylbenzonitrile using quantum chemical calculation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.01.054 ◽

2013 ◽

Vol 1038 ◽

pp. 134-144 ◽

Author(s):

A. Nataraj ◽

V. Balachandran ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

First Hyperpolarizability ◽

Download Full-text

Studies on molecular structure, chemical reactivity, second order perturbation theory and first hyperpolarizability analysis of spiroconjugated TTFs

Journal of Chemical Biological and Physical Sciences ◽

10.24214/jcbps.a.8.3.30924 ◽

2018 ◽

Vol 8 (3) ◽

Keyword(s):

Molecular Structure ◽

Perturbation Theory ◽

Chemical Reactivity ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

First Hyperpolarizability ◽

Second Order Perturbation Theory

Download Full-text

A combined experimental and quantum chemical studies on molecular structure, spectral properties, intra and intermolecular interactions and first hyperpolarizability of 4-(benzyloxy)benzaldehyde thiosemicarbazone and its dimer

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.09.061 ◽

2013 ◽

Vol 1034 ◽

pp. 374-385 ◽

Author(s):

Amit Kumar ◽

Poonam Rawat ◽

Vikas Baboo ◽

Divya Verma ◽

R.N. Singh ◽

...

Keyword(s):

Molecular Structure ◽

Intermolecular Interactions ◽

Quantum Chemical ◽

Spectral Properties ◽

First Hyperpolarizability ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Benzaldehyde Thiosemicarbazone

Download Full-text

Study of molecular structure, chemical reactivity and first hyperpolarizability of a newly synthesized N -(4-oxo-2-phenylquinazolin-3(4H)-yl)-1H-indole-2-carboxamide using spectral analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.095 ◽

2017 ◽

Vol 1148 ◽

pp. 356-363

Author(s):

Aniruddh Prasad Chaudhary ◽

Shailendra Kumar Bharti ◽

Santosh Kumar ◽

Kumar Ved ◽

Kant Padam

Keyword(s):

Molecular Structure ◽

Spectral Analysis ◽

Chemical Reactivity ◽

First Hyperpolarizability

Download Full-text