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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

—

Svazek periodika

135

Číslo periodika v rámci svazku

January

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

720-731

Kód UT WoS článku

000343337700089

EID výsledku v databázi Scopus

2-s2.0-84907338214