Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods

2022 ◽  
Author(s):  
Wen-jun Hu ◽  
Rui-jun Gou ◽  
Shu-hai Zhang ◽  
Yang Liu ◽  
Feng-qin Shang ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Dft Methods

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

CrystEngComm ◽  
2018 ◽  
Vol 20 (19) ◽  
pp. 2681-2697 ◽  
Author(s):  
Perumal Venkatesan ◽  
Margarita Cerón ◽  
Subbiah Thamotharan ◽  
Fernando Robles ◽  
M. Judith Percino
Keyword(s):  
Quantitative Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A detailed experimental and theoretical investigation on the intermolecular interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles is reported and different π staking motifs observed in these structures.

Effect of Intermolecular Interactions on Metal‐to‐Metal Charge Transfer: A Combined Experimental and Theoretical Investigation

2019 ◽  
Vol 131 (47) ◽  
pp. 17165-17171
Author(s):  
Cheng‐Qi Jiao ◽  
Yin‐Shan Meng ◽  
Yang Yu ◽  
Wen‐Jing Jiang ◽  
Wen Wen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Metal Charge ◽  
Metal Charge Transfer

Intermolecular interactions in binary system of 1-methylimidazole with methanol: A volumetric and theoretical investigation

2013 ◽  
Vol 588 ◽  
pp. 97-101 ◽  
Author(s):  
Chang Guo ◽  
Hui Fang ◽  
Rong-Yi Huang ◽  
Heng Xu ◽  
Gen-Hua Wu ◽  
...  
Keyword(s):  
Binary System ◽  
Intermolecular Interactions ◽  
Theoretical Investigation

Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT methods

2015 ◽  
Vol 96 ◽  
pp. 268-276 ◽  
Author(s):  
Qiaofang Qi ◽  
Huiling Liu ◽  
Wei Feng ◽  
Hongwei Tian ◽  
Haixia Xu ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dft Methods ◽  
Platinum Clusters

Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by usingab initioMO and DFT methods

2002 ◽  
Vol 100 (16) ◽  
pp. 2641-2652 ◽  
Author(s):  
TAKASHI KAWAKAMI ◽  
TAKESHI TANIGUCHI ◽  
YASUTAKA KITAGAWA ◽  
YU TAKANO ◽  
HIDEMI NAGAO ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Two Dimensional ◽  
Dft Methods ◽  
Magnetic Parameters

Intermolecular interactions on the crystal packing of 1,6-bis(pyrimidin-2-ylthio)hexane: Spectroscopic and theoretical investigation

2009 ◽  
Vol 935 (1-3) ◽  
pp. 123-128
Author(s):  
Lilian Berlini ◽  
Márcia C. de Souza ◽  
Heitor A. De Abreu ◽  
Alexandre A. Leitão ◽  
José Roberto da S. Maia ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Crystal Packing

scholarly journals Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions

2011 ◽  
Vol 67 (6) ◽  
pp. 569-581 ◽  
Author(s):  
Lilianna Chęcińska ◽  
Simon Grabowsky ◽  
Magdalena Małecka ◽  
Agnieszka J. Rybarczyk-Pirek ◽  
Andrzej Jóźwiak ◽  
...  
Keyword(s):  
Electron Density ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Topological Analysis ◽  
Theoretical Models ◽  
Hirshfeld Surface ◽  
Data Sets ◽  
Dft Methods ◽  
Geometric Function

A combined experimental and theoretical study of three isoindole derivatives was made on the basis of a topological analysis of their electron-density distributions. Experimental electron densities were determined from high-resolution X-ray diffraction data sets measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using DFT methods at the B3LYP\6-311++G(3df,3pd) level of approximation. Both experimental and theoretical models are in good agreement with each other. Since the analysed structures possess a variety of hydrogen-bonding interactions, weak intermolecular contacts of C—H...C(π), C,N(π)...C,N(π) and H...H types were subject to our special interest and are discussed in detail. They were characterized quantitatively and qualitatively by topological properties using Bader's Atoms in Molecules theory and by mapping the electron-density distribution, electrostatic potential and a geometric function on the Hirshfeld surface. This way the forces and directions of intermolecular interactions as present on the molecular surfaces were depicted and described. These interactions not only guide crystal packing, but are likewise important for recognition processes involving (aza)isoindole fragments in a biological environment.

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