Experimental and theoretical study of fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and 2-(4-chlorophenyl)benzimidazole in terahertz range

Experimental and theoretical study of fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and... Due to wide variety of biological and pharmacological activities of benzimidazole derivatives, the terahertz fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and 2-(4-chlorophenyl)benzimidazole are researched by employing terahertz time-domain spectroscopy and density functional theory systematically. Although the substituent at the para position on the benzene moiety are the same family elements (F, Cl) in the periodic table, both experimental and theoretical results show that there are substantial differences in their fingerprint spectra in the range of 0.2–2.5 THz, such as the amount, amplitude and frequency position of absorption peaks. The validity of these results was confirmed by isolated-molecule and solid-state calculations based on density functional theory. The possible reasons of these differences are different intramolecular hyperconjugative interactions, different elongation of the corresponding bond lengths, different HOMO-LUMO energy gaps, as well as different atomic motions within in the unit cell owing to the electron-withdrawing effects of different halogen atoms at the para position on the benzene moiety. These results indicate the importance of this spectral range as a conformational fingerprint region where even minor changes in the molecular configuration lead to major differences in its THz absorption. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Elsevier

Experimental and theoretical study of fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and 2-(4-chlorophenyl)benzimidazole in terahertz range

Loading next page...
 
/lp/elsevier/experimental-and-theoretical-study-of-fingerprint-spectra-of-2-4-9vLRr00KNf
Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
1386-1425
D.O.I.
10.1016/j.saa.2018.04.077
Publisher site
See Article on Publisher Site

Abstract

Due to wide variety of biological and pharmacological activities of benzimidazole derivatives, the terahertz fingerprint spectra of 2-(4-fluorophenyl)benzimidazole and 2-(4-chlorophenyl)benzimidazole are researched by employing terahertz time-domain spectroscopy and density functional theory systematically. Although the substituent at the para position on the benzene moiety are the same family elements (F, Cl) in the periodic table, both experimental and theoretical results show that there are substantial differences in their fingerprint spectra in the range of 0.2–2.5 THz, such as the amount, amplitude and frequency position of absorption peaks. The validity of these results was confirmed by isolated-molecule and solid-state calculations based on density functional theory. The possible reasons of these differences are different intramolecular hyperconjugative interactions, different elongation of the corresponding bond lengths, different HOMO-LUMO energy gaps, as well as different atomic motions within in the unit cell owing to the electron-withdrawing effects of different halogen atoms at the para position on the benzene moiety. These results indicate the importance of this spectral range as a conformational fingerprint region where even minor changes in the molecular configuration lead to major differences in its THz absorption.

Journal

Spectrochimica Acta Part A: Molecular and Biomolecular SpectroscopyElsevier

Published: Sep 5, 2018

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off