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Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

Authors
  • Kumar, Veena S.1
  • Mary, Y. Sheena2
  • Pradhan, Kiran3
  • Brahman, Dhiraj3
  • Mary, Y. Shyma2
  • Serdaroğlu, Goncagül4
  • Rad, Ali Shokuhi5
  • Roxy, M.S.1
  • 1 Department of Physics, SN College, Kollam, Research Centre, University of Kerala, Kerala, India
  • 2 Department of Physics, Fatima Mata National College(Autonomous), Kollam, Kerala, India
  • 3 Department of Chemistry, St. Joseph's College, P.O. North Point, Dist. Darjeeling 734104, India
  • 4 Sivas Cumhuriyet University, Faculty of Education, Math. and Sci. Edu., 58140 Sivas TURKEY
  • 5 Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Type
Published Article
Journal
Heliyon
Publisher
Elsevier
Publication Date
Oct 06, 2020
Volume
6
Issue
10
Identifiers
DOI: 10.1016/j.heliyon.2020.e05182
PMID: 33072922
PMCID: PMC7548447
Source
PubMed Central
Keywords
License
Unknown

Abstract

Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry; DFT; Imidazole; MEP; QTAIM; Docking.

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