scholarly journals Structural and Vibrational Spectroscopic Elucidation of Nitrogen Rich Energetic Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Levulinate Dihydrate

2021 ◽  
Vol 33 (8) ◽  
pp. 1891-1904
Author(s):  
K. Ayisha Begam ◽  
N. Kanagathara ◽  
V. Ragavendran ◽  
R. Gowri Shankar Rao ◽  
M.K. Marchewka
Keyword(s):  
Crystal Packing ◽  
Structural Parameters ◽  
Intermolecular Hydrogen Bond ◽  
Three Dimensional ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Monoclinic System ◽  
The Stability ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

A novel nitrogen rich energetic salt 2,4-diamino-6-methyl-1,3,5-triazinium levulinate dihydrate (DMTLDH) has been grown by slow evaporation method at room temperature. The grown synthesized salt crystallizes in the centrosymmetric space group P21/n of monoclinic system. The intermolecular hydrogen bond N–H···N, N–H···O, C–H···O, O–H···O type interactions stabilizes the structure and leads to three dimensional network. In addition to that the crystal structure also possesses C–O···Cg interactions. Also, quantum chemical computational studies using DFT-B3LYP/6-311++G(d,p) and PBEPBE/6-31G(d,p) basis set is used to analyze the structural parameters and vibrational frequencies of grown crystal. Frontier molecular orbital analysis describes the charge transfer within the molecule and also other electronics parameters were calculated. The natural bonding orbital analysis has also been performed to study the stability of the molecule. Further, the crystal packing behaviour of DMTLDH was studied quantitatively with the aid of Hirshfeld surface analysis.

scholarly journals Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 804-807
Author(s):  
Palaniyappan Sivajeyanthi ◽  
Bellarmin Edison ◽  
Kasthuri Balasubramani ◽  
Ganesan Premkumar ◽  
Toka Swu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Compound C ◽  
Molecular Orbital Analysis ◽  
Homo Lumo ◽  
Orbital Analysis

The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H...O, C—H...O, O—H...O and O—H...N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (37.0%), O...H/H...O (23.7%)), C...H/H...C (17.6%) and N...H/H...N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis.

scholarly journals Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-4-bromo-N′-(4-methoxybenzylidene)benzohydrazide

2018 ◽  
Vol 74 (10) ◽  
pp. 1500-1503 ◽  
Author(s):  
Kasthuri Balasubramani ◽  
Ganesan Premkumar ◽  
Palaniyappan Sivajeyanthi ◽  
Muthaiah Jeevaraj ◽  
Bellarmin Edison ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Compound C ◽  
Dimensional Network ◽  
Molecular Orbital Analysis ◽  
Homo Lumo

The title Schiff base compound, C15H13BrN2O2, displays an E configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06 (9)° with the benzene ring. In the crystal, the molecules are linked into chains parallel to the b axis by N—H...O and C—H...O hydrogen bonds, giving rise to rings with an R 2 1(6) graph-set motif. The chains are further linked into a three-dimensional network by C—H...π interactions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C...H (33.2%), H...H (27.7%), Br...H/H...Br (14.2%) and O...H/H...O (13.6%) interactions. The title compound has also been characterized by frontier molecular orbital analysis.

scholarly journals Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
V. Mohankumar ◽  
N. Karunagaran ◽  
M. Senthil Pandian ◽  
P. Ramasamy
Keyword(s):  
Charge Transfer ◽  
Surface Analysis ◽  
Density Functional ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Mulliken Charge ◽  
Charge Analysis ◽  
Orbital Analysis

AbstractThe geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E−30 esu and it was 8.9 times that of standard urea molecule.

scholarly journals Optimized Geometry, Charge Distributions, Frontier Molecular Orbital Analysis and NLO Efficiency of BIS (4-Methoxyanilinium) Adipate by Quantum Chemical Calculations

2019 ◽  
Vol 9 (1S3) ◽  
pp. 329-340
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Molecular Geometry ◽  
Basis Sets ◽  
Frontier Molecular Orbital ◽  
Mulliken Charge ◽  
Quantum Chemical Analysis ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis ◽  
Good Agreement

In this work, optimized molecular geometry, vibrational and electronic properties of Bis(4-methoxylanilinium) adipate (4MAA) was obtained by Quantum chemical analysis using 6-311++G(d,p) basis sets. The experimental and computation vibrational spectra have been discussed. Experimental spectra of the 4MAA were recorded in the region 4000–400 cm-1 . The experimental and computational assignments were found to be in good agreement. FMO energies showed that charge transfer had occurred within the molecule. Mulliken charge distribution of the present compound was studied systematically. Furthermore, the hyperpolarizability calculations were analyzed.

scholarly journals Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Yassine Hakmaoui ◽  
El Mostapha Rakib ◽  
Souad Mojahidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Packing Arrangement ◽  
The Stability

In the title compound, C8H11N3O4, the imidazole ring and the nitro group are nearly coplanar, with the largest deviation from the mean plane being 0.119 (2) Å. The mean plane through the acetate group is approximately perpendicular to the imidazole ring, subtending a dihedral angle of 75.71 (13)°. In the crystal, molecules are linked by weak C—H...O and very weak C—H...N hydrogen bonds, forming a three-dimensional network. There is also a weak C—H...π(imidazole) interaction, which contributes to the stability of the crystal packing arrangement.

scholarly journals Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite

Minerals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 278 ◽  
Author(s):  
Nan Nan ◽  
Yimin Zhu ◽  
Yuexin Han ◽  
Jie Liu
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Service Condition ◽  
Frontier Molecular Orbital ◽  
Adsorption Ability ◽  
Functional Theory ◽  
Molecular Orbital Analysis ◽  
Theory Calculation ◽  
Orbital Analysis ◽  
Flotation Collector

In this study, a flotation collector N-(carboxymethyl)-N-tetradecylglycine (NCNT) was introduced for the purpose of energy-saving, and its adsorption ability on a fluorapatite (001) surface was investigated by density functional theory calculation. The results of frontier molecular orbital analysis of NCNT and adsorption energy between NCNT and fluorapatite (FAp) showed that NCNT possessed better activity and stronger interactions in the reagent–FAp system than oleic acid (OA). A simulation model revealed that the adsorption positions of NCNT on the fluorapatite surface are calcium atoms, at which NCNT chemisorbed on (001) fluorapatite surface via a bidentate geometry involving the formation of two Ca–O bonds. Flotation experiments verified that NCNT had a good recovery of 92.27% on FAp at pH 3.5, which was slightly lower than OA. Moreover, NCNT was used at 16 °C, which was much lower than the OA’s service condition (25 °C).

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