TY - JOUR

T1 - Trimers formed by methyl formate with hydrogen fluoride: Structures, energetics, and infrared absorption spectra

AU - Bulychev, V.P.

AU - Buturlimova, M.V.

N1 - Export Date: 18 November 2024 CODEN: CMPHC

PY - 2025/1/15

Y1 - 2025/1/15

N2 - Equilibrium nuclear configurations of three stable HCOOCH3∙∙∙(HF)2 trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods. © 2024 Elsevier B.V.

AB - Equilibrium nuclear configurations of three stable HCOOCH3∙∙∙(HF)2 trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods. © 2024 Elsevier B.V.

KW - Anharmonic calculations

KW - Hydrogen bond, Vibrational spectra

KW - Methyl formate-hydrogen fluoride trimers

KW - Molecular structure

U2 - 10.1016/j.chemphys.2024.112525

DO - 10.1016/j.chemphys.2024.112525

M3 - статья

VL - 589

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

M1 - 112525

ER -