DFT computational and experimental study of indole continuum solvation (original) (raw)
Theoretical studies of molecular structure, vibrational spectra and substitution effect on the electronic structure of indole
Dalal . Harkati
Research Journal of Pharmaceutical, Biological and Chemical Sciences
View PDFchevron_right
Theoretical study of the effects of solvents on energy components of indole
Kaushal Srivastava
View PDFchevron_right
The influence of N–H⋯π hydrogen bonding on the anharmonicity of the ν(N–H) mode and orientational dynamics of nearly continuously solvated indole
V. Stefov, Bojan Soptrajanov, Ljupco Pejov
Journal of Molecular Structure, 2000
View PDFchevron_right
Comment on “Theoretical study of indole: protonation, indolyl radical, tautomers of indole, and its interaction with water” [Chem. Phys. 301 (2004) 61–79]
Tanja Van Mourik
Chemical Physics, 2004
View PDFchevron_right
Vibronic analysis of indole and 1H-indole-d6
Toni Barstis
The Journal of Physical Chemistry, 1993
View PDFchevron_right
A gradient-corrected density functional study of indole self-association through N–H hydrogen bonding
Ljupco Pejov
Chemical Physics Letters, 2001
View PDFchevron_right
A gradient-corrected density functional study of indole self-association through N–H ⋯ π hydrogen bonding
Ljupco Pejov
Chemical Physics Letters, 2001
View PDFchevron_right
Vibronic coupling in indole: I. Theoretical description of the 1La–1Lb interaction and the electronic spectrum
Leo Meerts
Physical Chemistry Chemical Physics, 2010
View PDFchevron_right
Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species
Rosana Maria Lobayan
Journal of Molecular Modeling, 2011
View PDFchevron_right
Substituent Effects and Vibrational Coupling in Indole-2,3-diones: An IR , NMR and Theoretical Study
Ghazwan Fadhil
Heterocyclic Communications, 2001
View PDFchevron_right
A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole
Andrea Amadei
Molecules
View PDFchevron_right
Quantum-chemical study of spectral-luminescent properties of indole
Vladimir Pomogaev
Atmospheric and Oceanic Optics
View PDFchevron_right
Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles
Marco Garavelli
Computational and Theoretical Chemistry, 2014
View PDFchevron_right
Excited-State Dipole Moments of Indoles Using Solvatochromic Shift Methods: An Experimental and Theoretical Study
Sapan Jain
Bulletin of the Chemical Society of Japan, 2003
View PDFchevron_right
Vibronic coupling in indole: II. Investigation of the 1La–1Lb interaction using rotationally resolved electronic spectroscopy
Leo Meerts
Physical Chemistry Chemical Physics, 2010
View PDFchevron_right
The molecular geometry of indole
Javier Catalán
Journal of Molecular Structure: THEOCHEM, 1997
View PDFchevron_right
The effect of small substituents on the properties of indole. An ab initio 6-31G* study
Caterina Ghio
Journal of Molecular Structure: THEOCHEM, 1998
View PDFchevron_right
Vibrational spectra and DFT study of anti-cancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis
Naghmana Rashid
Spectrochimica Acta Part A: Molecular and …, 2010
View PDFchevron_right
Combined FTIR Matrix Isolation and Density Functional Studies of Indole-3-Pyruvic Acid Molecule. Spectroscopic Evidence of Gas-Phase Tautomerism
stella nunziante cesaro
ISRN Physical Chemistry, 2012
View PDFchevron_right
Normal Vibrational Mode Analysis and Assignment of Benzimidazole by ab Initio and Density Functional Calculations and Polarized Infrared and Raman Spectroscopy
Mohamed Morsy
Journal of Physical Chemistry A, 2002
View PDFchevron_right
A coupled-cluster study of the structure and vibrational spectra of pyrazole and imidazole
Adel El-Azhary
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2003
View PDFchevron_right
Structures and vibrational spectra of indole carboxylic acids. Part I. Indole-2-carboxylic acid
Danuta Michalska
Journal of Molecular Structure, 2004
View PDFchevron_right
DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models
Eric Perpète
International Journal of Quantum Chemistry, 2007
View PDFchevron_right
Structure of the Indole− Benzene Dimer Revisited
Himansu Biswal
The Journal of Physical …
View PDFchevron_right
Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies
sobia tariq
Journal of Molecular Structure, 2020
View PDFchevron_right
A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone
Mohamed Attia
Open Chemistry, 2017
View PDFchevron_right
UV-photoelectron spectroscopy of BN indoles: experimental and computational electronic structure analysis
anna chrostowska
Journal of the American Chemical Society, 2014
View PDFchevron_right