Computational investigation of solvent effect on the structure, spectroscopic properties (13C, 1H NMR and IR, UV), NLO properties and HOMO–LUMO analysis of Ru(NHC)2Cl2(=CH-p-C6H5) complex

Nlo Properties ◽

Homo Lumo

Quantum Chemical Study of the Solvent Effect on the Anticancer Active Molecule of Iproplatin: Structural, Electronic, and Spectroscopic Properties (IR, 1H NMR, UV)

Journal of Applied Spectroscopy ◽

10.1007/s10812-017-0383-9 ◽

2017 ◽

Vol 83 (6) ◽

pp. 909-916 ◽

Cited By ~ 16

Author(s):

N. Sadeghi ◽

R. Ghiasi ◽

R. Fazaeli ◽

S. Jamehbozorgi

Keyword(s):

Solvent Effect ◽

1H Nmr ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Active Molecule

Computational investigation of molecular structures, spectroscopic properties, cholinesterase inhibition and antibacterial activities of triazole Schiff bases endowed metal chelates

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130382 ◽

2021 ◽

Vol 1238 ◽

pp. 130382

Author(s):

Sajjad Hussain Sumrra ◽

Wardha Zafar ◽

Muhammad Luqman Asghar ◽

Fazila Mushtaq ◽

Muhammad Asam Raza ◽

...

Keyword(s):

Schiff Bases ◽

Antibacterial Activities ◽

Metal Chelates ◽

Molecular Structures ◽

Cholinesterase Inhibition ◽

Computational Investigation

Water Dynamics in NH2-MIL-125: Insights from a Combined 1H NMR Relaxometry and Computational Investigation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c02045 ◽

2021 ◽

Author(s):

Silvia Pizzanelli ◽

Angelo Freni ◽

Amir H. Farmahini ◽

Larisa G. Gordeeva ◽

Lev Sarkisov ◽

...

Keyword(s):

1H Nmr ◽

Water Dynamics ◽

Nmr Relaxometry ◽

1H Nmr Relaxometry

Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090086 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S14-S21

Author(s):

Reza Ghiasi ◽

Neda Najjari Milani

Keyword(s):

Electronic Structure ◽

Chemical Shift ◽

Solvent Effect ◽

Nmr Chemical Shift ◽

14N Nmr

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Cited By ~ 13

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

Solvent effect on isomerization reaction of [(η5-C5H5)(CO)2Re C(C2HB10H10)(C6H5)] carbene complex to [(η5-C5H5)(CO)(COC2HB10H10)Re CC6H5] carbyne complex: A computational investigation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.04.154 ◽

2018 ◽

Vol 265 ◽

pp. 164-171 ◽

Cited By ~ 9

Author(s):

Maryam Rahimi ◽

Reza Ghiasi

Keyword(s):

Solvent Effect ◽

Isomerization Reaction ◽

Carbene Complex

A Detailed Computational Investigation on the Structural and Spectroscopic Properties of Some Pyran Compounds

10.9734/bpi/cacs/v4/12295d ◽

2021 ◽

pp. 93-101

Author(s):

K. Raja

Keyword(s):

Computational Investigation

Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Cited By ~ 8

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Heliyon ◽

10.1016/j.heliyon.2019.e02518 ◽

2019 ◽

Vol 5 (10) ◽

pp. e02518 ◽

Cited By ~ 7

Author(s):

Morteza Rouhani

Keyword(s):

Computational Investigation

A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01863e ◽

2020 ◽

Vol 22 (27) ◽

pp. 15222-15230

Author(s):

Silvia Pizzanelli ◽

Susanna Monti ◽

Larisa G. Gordeeva ◽

Marina V. Solovyeva ◽

Angelo Freni ◽

...

Keyword(s):

1H Nmr ◽

Amine Nitrogen ◽

Nmr Relaxometry ◽

Field Cycling ◽

Organic Linker ◽

Fast Field ◽

Structural Insights ◽

1H Nmr Relaxometry

Fast Field Cycling NMR combined with ReaxFF MDs and the PAW/GIPAW approach is used to characterize the amine nitrogen EFG tensor and its dynamics.