A computational study of 1:1 and 1:2 clusters of NAP and DME
کد مقاله : 1169-PHYSCHEM20
محمد سلیمان نژاد *، زینب کرکنی
عضو هیئت علمی
چکیده مقاله:
DFT calculations at M05-2X computational level using aug-cc-pVDZ basis set were used to analyze the interactions in 1:1 and 1:2 complexes of naphthalene (NAP) with dimethyl ether (DME). The structures obtained have been analyzed with the Atoms in Molecules (AIM), and many-body interaction energies methodologies. Two minima were located on the potential energy surface of the 1:1 complexes. Four different structures have been obtained for the 1:2 complexes. Two types of interactions are observed, CH•••O and CH•••π hydrogen bonds. Stabilization energies of the 1:1 and 1:2 clusters including BSSE and ZPE are in the range 9–12 kJ mol-1 and 20–27 kJ mol-1 respectively at M05-2x/aug-cc-pVDZ computational level.
کلیدواژه ها:
Hydrogen bonding ; AIM
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