Experimental, quantum chemical studies and Hirshfeld surface analysis on molecular structure of two picrate salts: 1, 4-diaza bicyclo [2,22] octane and Furan-2yl methanamine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.05.069 ◽

2018 ◽

Vol 1171 ◽

pp. 127-139

Author(s):

K. Saminathan ◽

S. Athimoolam ◽

N. Karthikeyan ◽

K. Sivakumar

Keyword(s):

Molecular Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Chemical Studies ◽

Quantum Chemical Studies

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Synthesis, Crystal structure, Hirshfeld surface analysis, spectral and quantum chemical studies of pharmaceutical cocrystals of a bronchodilator drug (Theophylline)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131585 ◽

2021 ◽

pp. 131585

Author(s):

L. Mary Novena ◽

S. Athimoolam ◽

R. Anitha ◽

S. Asath Bahadur

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Pharmaceutical Cocrystals ◽

Chemical Studies ◽

Quantum Chemical Studies

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BULK CRYSTAL GROWTH, SPECTROSCOPIC, HIRSHFELD SURFACE ANALYSIS, PHYSICOCHEMICAL AND QUANTUM CHEMICAL INVESTIGATIONS ON 2-ETHYLIMIDAZOLIUM D-TARTRATE SINGLE CRYSTAL

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130448 ◽

2021 ◽

pp. 130448

Author(s):

S. Chinnasami ◽

Rajesh Paulraj ◽

P. Ramasamy

Keyword(s):

Crystal Growth ◽

Single Crystal ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Bulk Crystal ◽

Hirshfeld Surface Analysis ◽

Bulk Crystal Growth

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Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: molecular docking and DFT calculations

Journal of King Saud University - Science ◽

10.1016/j.jksus.2020.101334 ◽

2021 ◽

pp. 101334

Author(s):

Olfa Noureddine ◽

Noureddine Issaoui ◽

Mouna Medimagh ◽

Omar Al-Dossary ◽

Houda Marouani

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Quantum Chemical ◽

Chemical Studies ◽

Antiviral Activities ◽

Quantum Chemical Studies

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Synthesis, Crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130747 ◽

2021 ◽

pp. 130747

Author(s):

P. Akhileshwari ◽

K.R. Kiran ◽

M.A. Sridhar ◽

M.P. Sadashiva ◽

N.K. Lokanath

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Quantum Chemical Computations

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Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV–vis. and NMR), HOMO-LUMO and NBO investigations on N -(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.038 ◽

2018 ◽

Vol 1171 ◽

pp. 696-705 ◽

Cited By ~ 8

Author(s):

Can Alaşalvar ◽

Nuri Öztürk ◽

Alaa A.-M. Abdel-Aziz ◽

Halil Gökce ◽

Adel S. El-Azab ◽

...

Keyword(s):

Molecular Structure ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Laser Raman ◽

Ir Laser ◽

Ft Ir ◽

Homo Lumo

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Synthesis, characterization crystal and molecular structure studies of 5-(3-Methylbenzoyl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one: Hirshfeld surface analysis and DFT calculations

Chemical Data Collections ◽

10.1016/j.cdc.2019.100292 ◽

2019 ◽

Vol 24 ◽

pp. 100292 ◽

Cited By ~ 1

Author(s):

S. Naveen ◽

Karthik Kumara ◽

Helmi M. Al-Maqtari ◽

M.V. Deepa Urs ◽

Joazaizulfazli Jamalis ◽

...

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Crystal And Molecular Structure ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Quantum Chemical Studies on the Molecular Structure and Electronic Properties of Rhenium Metal Complexes

Indian Journal of Forensic Medicine & Toxicology ◽

10.5958/0973-9130.2019.00415.8 ◽

2019 ◽

Vol 13 (4) ◽

pp. 918

Author(s):

Hussein Neama Najeeb ◽

Mohammed Abdul Ammer ALshareefi ◽

Hamid Ibrahim Abbood

Keyword(s):

Molecular Structure ◽

Metal Complexes ◽

Electronic Properties ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Scaled Quantum Chemical Studies of the Molecular Structure and Vibrational Spectra of Minoxidil

Spectroscopy Letters ◽

10.1080/00387010.2014.880066 ◽

2014 ◽

Vol 48 (1) ◽

pp. 63-73 ◽

Cited By ~ 3

Author(s):

Sambantham Muthu ◽

Arunachalam Prabakaran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Molecular determinants for drug–receptor interactions. Part 13. X-Ray molecular structure of naltrexone malonate and quantum chemical studies of the conformations of the pure narcotic antagonists naloxone and naltrexone

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29900001757 ◽

1990 ◽

pp. 1757-1762 ◽

Cited By ~ 6

Author(s):

Maria E. Amato ◽

Giuliano Bandoli ◽

Antonio Grassi ◽

Marino Nicolini ◽

Giuseppe C. Pappalardo

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

X Ray ◽

Narcotic Antagonists ◽

Molecular Determinants ◽

Receptor Interactions ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Drug Receptor

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Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO–LUMO analysis of 3-hydroxybenzaldehyde and its cation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.024 ◽

2013 ◽

Vol 115 ◽

pp. 789-799 ◽

Cited By ~ 10

Author(s):

S. Muthu ◽

M. Prasath

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Vibrational Analysis ◽

First Order ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Homo Lumo

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