Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10293597" target="_blank" >RIV/00216208:11310/15:10293597 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.saa.2014.07.043" target="_blank" >http://dx.doi.org/10.1016/j.saa.2014.07.043</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2014.07.043" target="_blank" >10.1016/j.saa.2014.07.043</a>

Result language

angličtina

Original language name

Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study

Original language description

Single crystals of Diglycine Picrate (DGLP) were grown by slow evaporation technique and the vibrational spectral analysis is carried out using FT Raman and FT-IR spectroscopy, supported by Density Functional Theoretical (DFT) computations to derive equilibrium geometry, vibrational wavenumbers and first hyperpolarizability. The vibrational spectra confirm the existence of NH3+ in DGLP. The influence of Twisted Intramolecular Charge Transfer (TICT) caused by the strong ionic ground state hydrogen bonding between charged species making DGLP crystal to have the non-centrosymmetric structure has been discussed. The Natural Bond Orbital (NBO) analysis confirms the occurrence of strong intermolecular N-H center dot center dot center dot O hydrogen bond. TheHOMO-LUMO energy gap and the first order hyperpolarizability were calculated and it supports the nonlinear optical activity of the Diglycine Picrate crystal.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

—

Volume of the periodical

135

Issue of the periodical within the volume

January

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

720-731

UT code for WoS article

000343337700089

EID of the result in the Scopus database

2-s2.0-84907338214