Growth, structure, Hirshfeld surface and spectroscopic properties of 2-amino-4-hydroxy-6-methylpyrimidinium-2,3-pyrazinedicorboxylate single crystal (original) (raw)

Molecular structure , vibrational , electronic , NBO and NLO analyses of 2 , 6-diphenyl-4 H-pyran-4-one by DFT calculations

G. Velraj

2014

View PDFchevron_right

Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4–pyridazinecarboxylic acid by HF and DFT methods

Aslı Kızılay Eşme

Journal of Molecular Structure, 2017

View PDFchevron_right

Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7 H-pyrazolo[3,4- d]pyridazin-7-one by DFT and ab initio HF calculations

Sibel Demir

Journal of Molecular Structure, 2011

View PDFchevron_right

Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4 H-pyran-4-one: A combined experimental and theoretical analysis

Huseyin Avci

Journal of Molecular Structure, 2010

View PDFchevron_right

DFT investigation of the electronic structure and nonlinear optic properties (NLO) of 3-amino-4-(Boc-amino)pyridine

Telhat Ozdogan

Indian Journal of Physics, 2019

View PDFchevron_right

Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods

s muthu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013

View PDFchevron_right

Vibrational Spectral Studies and Electronics Properties of Non- Linear Optical Heterocyclic Compound 3-Amino Pyrazole-DFT Study

sushma priya

2018

View PDFchevron_right

Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl) pyrazine-2-carboxamide

Martin Dolezal

View PDFchevron_right

Structural, Electronic and Vibrational Study of 4, 6-DICHLORO-5-METHYLPYRIMIDINE: A DFT Approach

Bhawani Joshi

Journal of Institute of Science and Technology, 2017

View PDFchevron_right

Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra

Dr.k sambath kumar

View PDFchevron_right

Molecular structure, vibrational spectra and nonlinear optical properties of orthoarsenic acid–tris-(hydroxymethyl)-aminomethane DFT study

Ali Ben Ahmed

Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, 2010

View PDFchevron_right

Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

Selami Şaşmaz

Journal of Molecular Structure, 2018

View PDFchevron_right

Molecular Structure, Mulliken charges, HOMO-LUMO, Electrostatic Potential and Nonlinear Optical Properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule by HF and DFT methods

Abdelkader Chouaih

2018

View PDFchevron_right

A DFT study for the structures and electronic spectra of 2,3-dihydropyridine-4-ones

bahjat saeed

European Journal of Chemistry, 2011

View PDFchevron_right

Ab Initio and Density-Functional Calculations of the Vibrational Structure of the Singlet and Triplet Excited States of Pyrazine

Jeffrey Reimers

J Phys Chem a, 1999

View PDFchevron_right

Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene

sengeny periandy

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011

View PDFchevron_right

Structural, vibrational, electronic and NMR spectral analysis of 3-chloro-6-methoxypyridazine by DFT calculations

James Jebaseelan Samuel

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013

View PDFchevron_right

Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material

sümeyye altürk

Computational and Theoretical Chemistry, 2017

View PDFchevron_right

DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectra

L. Sobczyk

Journal of Molecular Structure, 2008

View PDFchevron_right

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach

Fatih Ucun

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014

View PDFchevron_right

Quantum Mechanical Study of the Structure and Spectroscopic (FTIR, FT-Raman, NMR and UV), First Order Hyperpolarizability and HOMO-LUMO Analysis of 2- [(Methylamino)Methyl]Pyridine

Rasheed Mp

View PDFchevron_right

Vibrational spectral investigations of the FT-IR and FT-Raman spectra and DFT study on 2, 3-pyarazine dicarboxamide

International Journal of Scientific Research in Science and Technology IJSRST

View PDFchevron_right

Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate

Martin Dolezal

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013

View PDFchevron_right

Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

Yusuf Atalay

Russian Journal of Physical Chemistry A, 2014

View PDFchevron_right

Spectral and conformational studies on 3-pyridinealdazine by DFT approach

r balachander

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015

View PDFchevron_right

Structural and Theoretical Study Based on DFT Calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

FARUK KARDAŞ

International journal of chemistry and technology, 2021

View PDFchevron_right

Conformational stability, molecular structure, vibrational, electronic, 1H and 13C spectral analysis of 3-pyridinemethanol using ab-initio/DFT method

sengeny periandy

View PDFchevron_right

DFT calculations on molecular structure, MEP and HOMO-LUMO study of 3-phenyl-1-(methyl-sulfonyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine

Umesh Yadava

Materials Today: Proceedings, 2020

View PDFchevron_right

Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid

Mustafa Soylu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014

View PDFchevron_right

Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

Yusuf Atalay

Indian Journal of Physics

View PDFchevron_right

The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods

Memet Şekerci, Yusuf Atalay

Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy - SPECTROCHIM ACTA PT A-MOL BIO, 2006

View PDFchevron_right

Molecular Structure, Vibrational Spectra and theoretical HOMO-LUMO analysis of (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-pyrazole by DFT Method

Sunil L Dhonnar

View PDFchevron_right

Vibrational assignments, normal coordinate analysis, B3LYP calculations and conformational analysis of methyl-5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbodithioate

Usama A Soliman, Wajdi M ZOGHAIB, Tarek Mohamed

View PDFchevron_right