Synthesis, X-ray crystal structure, vibrational spectroscopy, DFT calculations, electronic properties and Hirshfeld analysis of (E)-4-Bromo-N'-(2, 4-dihydroxy …

C Arunagiri, AG Anitha, A Subashini… - Journal of Molecular …, 2018 - Elsevier
Abstract The title compound (E)-4-Bromo-N'-(2, 4-dihydroxy-benzylidene) benzohydrazide
(4BDBH) a novel hydrazone Schiff base compound was synthesized effectively by …

Structural and quantitative analysis of intermolecular solid-state interactions in cocrystals obtained from nucleobases and methylxanthines with gallic acid

P Venkatesan, F Flores-Manuel, S Bernès… - Journal of Molecular …, 2023 - Elsevier
Cocrystallization experiments of nucleobases (NB) and methylxantines (MX) with gallic acid
(GA) yielded a total of five multicomponent solids, ie,(GA)(TPL)(I),(GA)(CAF)⋅ 0.5 H 2 O …

Investigation of potential anti-malarial lead candidate 2-(4-fluorobenzylthio)-5-(5-bromothiophen-2-yl)-1, 3, 4-oxadiazole: Insights from crystal structure, DFT, QTAIM …

LH Al-Wahaibi, NS Kumar, AA El-Emam… - Journal of Molecular …, 2019 - Elsevier
A combined study involving single crystal X-ray diffraction and various theoretical
approaches has been used to characterize the 2-(4-fluorobenzylthio)-5-(5-bromothiophen-2 …

Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical …

A Anandan, S Pasupathi, R Saranya… - Journal of Molecular …, 2025 - Elsevier
A comprehensive investigation of the weak non-covalent interactions within the crystal
structure of trimethoprim 2-aminobenzoate (2, 6-diamino-5-(3, 4, 5-trimethoxybenzyl) …

New2-((2-(2,4-dinitrophenyl)hydrazineeylidene) derivatives: design, synthesis, in silico, and in vitro anticancer studies

VP Sajjan, LB Anigol, PM Gurubasavaraj… - Journal of …, 2023 - Taylor & Francis
A series of novel hydrazone compounds have been synthesized by the condensation of
hydrazines and different substituted salicylaldehydes at a molar ratio of 1: 1 in one step …

Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl) acrylonitriles

P Venkatesan, M Cerón, S Thamotharan, F Robles… - …, 2018 - pubs.rsc.org
A detailed experimental and theoretical investigation on the intermolecular interactions in (Z)-
3-(4-halophenyl)-2-(pyridin-2/3/4-yl) acrylonitriles is reported. The intermolecular …

Theoretical investigations of two adamantane derivatives: A combined X-ray, DFT, QTAIM analysis and molecular docking

LH Al-Wahaibi, S Sujay, GG Muthu, AA El-Emam… - Journal of Molecular …, 2018 - Elsevier
A detailed structural analysis of two adamantane derivatives namely, ethyl 2-[(Z)-1-
(adamantan-1-yl)-3-(phenyl) isothioureido] acetate I and ethyl 2-[(Z)-1-(adamantan-1-yl)-3-(4 …

Intramolecular resonance assisted N–H⋅⋅⋅ O= C hydrogen bond and weak noncovalent interactions in two asymmetrically substituted geminal amido-esters: crystal …

P Venkatesan, S Thamotharan, MJ Percino… - Journal of Molecular …, 2021 - Elsevier
Two asymmetrically substituted geminal amido-esters, namely ethyl (2E)-2-[(2, 5-dimethoxy
phenyl) carbamoyl]-3-[(4-nitrophenyl) amino] prop-2-enoate (I) and ethyl (2E)-2-[(9, 10-dioxo …

Investigation of 9-(2-hydroxy-4, 4-dimethyl-6-oxocyclohex-1-en-1-yl)-3, 3-dimethyl-2, 3, 4, 9-tetrahydro-1H-xanthen-1-one: Crystal structure, AIM and NBO analysis

M Udayakumar, K Jagatheeswaran… - Journal of Molecular …, 2017 - Elsevier
Single crystal X-ray analysis reveals that the 9-(2-hydroxy-4, 4-dimethyl-6-oxocyclohex-1-en-
1-yl)-3, 3-dimethyl-2, 3, 4, 9-tetrahydro-1 H-xanthen-1-one, crystallizes in the …

Two Different Emissions of (2Z)-2-(4-Bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile Due to Crystal Habit and Size: Synthesis, Optical, and …

J Percino, M Cerón, P Venkatesan… - Crystal Growth & …, 2017 - ACS Publications
Optical and X-ray diffraction characterizations of crystals I and II of (2 Z)-2-(4-bromophenyl)-3-
[4-(dimethylamino) phenyl] prop-2-enenitrile (Z-4-BrPhDMAPhACN) are reported. I and II …