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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Hydrogen bond strengthening of cis–trans glyoxal dimers in electronic excited states: A theoretical study
Type
JournalPaper
Keywords
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Year
2014
Journal Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
DOI
Researchers Hamidreza Poorabdollah ، Reza Omidyan ، Mohammad Solimannejad ، Gholamhassan Azimi

Abstract

The second-order approximate coupled-cluster (CC2) method was performed to investigate the excited state hydrogen-bonding properties of Glyoxal (C2H2O2, Gl) dimers. Since the strengthening and weakening of hydrogen bonds can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states, the infrared spectra of the hydrogen-bonded Glsingle bondGl complexes in both of the ground state and the S1 electronically excited state are calculated using the MP2/CC2 methods respectively. We demonstrated that the intermolecular hydrogen bond Cdouble bond; length as m-dashO⋯Hsingle bondC between two glyoxal molecules is significantly strengthened in the electronically excited S1 state upon photoexcitation of the hydrogen-bonded Glsingle bondGl complexes.