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Density functional theory computational study of [ M ∙ Pro‐H ] + ( M = Pb, Ba, or Pt) complexes in the gas phase
Author(s) -
Shin JoongWon
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26532
Subject(s) - chemistry , density functional theory , singlet state , gas phase , crystallography , spectroscopy , phase (matter) , population , computational chemistry , stereochemistry , analytical chemistry (journal) , atomic physics , physics , excited state , organic chemistry , quantum mechanics , demography , sociology
We performed M06‐L and X3LYP density functional theory calculations to characterize gas‐phase structures of [Pb·Pro‐H] + , [Ba·Pro‐H] + , and [Pt·Pro‐H] + complex isomers. Two distinct isomeric structure types, namely the A‐ and H‐type are investigated for each complex for multiplicities of 1, 3, and 5; the lowest‐energy isomers of [Pb·Pro‐H] + and [Ba·Pro‐H] + are singlet A‐types, whereas the lowest‐energy isomer of [Pt·Pro‐H] + is a singlet H‐type. Vibrational bands of each isomer are assigned based on harmonic frequency analysis over the 800–4000 cm −1 range, and signature modes predicted in the spectral region below 3200 cm −1 are suggested for comparison with vibrational spectroscopy results so that isomer assignments can be made. Our study provides a more direct approach for structure elucidations of the [ M ·Pro‐H] + complexes than a previous study, which reports Boltzmann population analysis based on systematic calculations to predict the most abundant isomer of the [Pb·Pro‐H] + complex.