Study of intermolecular associations in liquid acetonitrile from ab initio calculations of IR frequencies and intensities
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Non-covalent interactions in dimethylsulfoxide (DMSO) clusters and DFT benchmarking
2022, Journal of Molecular LiquidsCitation Excerpt :In addition, the DMSO clusters is important for the theoretical study of processes taking place in DMSO such as solvation processes [5–8]. Despite the importance of the DMSO clusters, their investigations have received much less attention in comparison to other weakly bonded systems such as acetonitrile clusters [9–13]. It comes out from the literature review that theoretical investigations on the structures of the DMSO clusters are very rare.
Chemical changes induced during heating of acetonitrile-rich ice pre-irradiated by X-rays and its implication in astrochemistry
2022, Spectrochimica Acta - Part A: Molecular and Biomolecular SpectroscopyIntermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study
2000, Journal of Molecular Structure: THEOCHEMCitation Excerpt :We chose to use as starting geometries those reported in previous studies [4,10,12], where several minima have been proposed for complexes formed by two, three, and four acetonitrile molecules, employing intermolecular potential functions of different accuracy. In most studies [4,5,9,10,12,14], one minimum was reported for the acetonitrile dimer corresponding to a C2h structure, whereas up to four different structures were identified as minima of the acetonitrile trimer; for the tetramer two structures with zero dipole moment seem to be the most attractive minima of the potential surface. A proper description of the interaction in molecular clusters requires a quite flexible basis set but, usually, the size of the systems under study does not allow one to use a large basis set.
Calculation of structures and vibrational spectra of acetonitrile clusters
1998, Chemical Physics
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