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Low temperature FTIR, Raman, NMR spectroscopic and theoretical study of hydroxyethylammonium picrate

Sudharsana, N and Sharma, A and Kus, N and Fausto, R and Luisa Ramos, M and Krishnakumar, V and Pal, R and Row, Guru TN and Nagalakshmi, R (2015) Low temperature FTIR, Raman, NMR spectroscopic and theoretical study of hydroxyethylammonium picrate. In: JOURNAL OF MOLECULAR STRUCTURE, 1104 . pp. 40-51.

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Official URL: http://dx.doi.org/10.1016/j.molstruc.2015.08.066 ...

Abstract

A combined experimental (infrared, Raman and NMR) and theoretical quantum chemical study is performed on the charge-transfer complex hydroxyethylammonium picrate (HEAP). The infrared (IR) spectra for HEAP were recorded at various temperatures, ranging from 16 K to 299 K, and the Raman spectrum was recorded at room temperature. A comparison of the experimental IR and Raman spectra with the corresponding calculated spectra was done, in order to facilitate interpretation of the experimental data. Formation of the HEAP complex is evidenced by the presence of the most prominent characteristic bands of the constituting groups of the charge-transfer complex e.g., NH3+, CO- and NO2]. Vibrational spectroscopic analysis, together with natural bond orbital (NBO) and theoretical charge density analysis in the crystalline phase, was used to shed light on relevant structural details of HEAP resulting from deprotonation of picric acid followed by formation of a hydrogen bond of the N-H center dot center dot center dot OC type between the hydroxyethylammonium cation and the picrate.C-13 and H-1 NMR spectroscopic analysis are also presented for the DMSO-d(6) solution of the compound revealing that in that medium the HEAP crystal dissolves forming the free picrate and hydroxyethylammonium ions. Finally, the electron excitation analysis of HEAP was performed in an attempt to determine the nature of the most important excited states responsible for the NLO properties exhibited by the compound. (C) 2015 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords: Hydroxyethylammonium picrate; FTIR; Raman; NMR; Charge density analysis; NBO analysis
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 15 Dec 2015 07:44
Last Modified: 15 Dec 2015 07:44
URI: http://eprints.iisc.ac.in/id/eprint/52902

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