Bulk crystal growth, spectroscopic, hirshfeld surface analysis, physicochemical and quantum chemical investigations on 2-ethylimidazolium D-tartrate single crystal

被引：29

作者：

Chinnasami, S. ^{[1
]}

Paulraj, Rajesh ^{[1
]}

Ramasamy, P. ^{[1
]}

机构：

[1] Sri Sivasubramania Nadar Coll Engn, Ctr Crystal Growth, Dept Phys, Kalavakkam 603110, Tamil Nadu, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1238卷

关键词：

Nonlinear optical; FT-NMR; Hirshfeld surfaces; HRXRD; First-order hyperpolarizability; VIBRATIONAL ANALYSIS; INTERMOLECULAR INTERACTIONS; MOLECULAR DOCKING; OPTICAL-MATERIALS; FT-IR; DFT; ACID; DERIVATIVES; MONOHYDRATE; NBO;

D O I：

10.1016/j.molstruc.2021.130448

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The '2-ethylimidazolium d-tartrate (2EIMDT)' C9H14N2O6 is synthesized and confirmed by experimental NMR, FTIR methods and powder XRD analysis. The HRXRD study reveals that the grown 2EIMDT is an ideally perfect single crystal without having any internal structural grain boundaries. It has good optical transmittance in the wavelength region of 250-1100 nm. The thermal stability of the crystal is ascertained up to 150 degrees C and the second harmonic generation activity of the crystal was studied by Kurtz-Perry powder technique. Etching analysis reveals the growth pattern and dislocation density of the crystal. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the 2EIMDT structure is stabilized mainly by formation of O center dot center dot center dot H/H center dot center dot center dot O and H center dot center dot center dot H hydrogen bonds. The quantum-chemical computations were made to find the molecular properties. The HOMO-LUMO, molecular electrostatic potential, natural bond orbital, nonlinear optical behaviour of the 2EIMDT were studied with the same basis set in the gas phase, theoretically. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：15

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