Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogenbondings in ternary complexes of NaC3N with HMgH and HCN (HNC)
کد مقاله : 1353-PHYSCHEM20
نویسندگان:
محدثه ربانی1، محمد سلیمان نژاد *2، امینه احمدی3
1خ سمیه-ک 14-اولین فرعی سمت چپ-پ9
2عضو هیئت علمی
3فارغ التحصیل
چکیده مقاله:
Ternary complexes of NaC3N with HMgH and HCN (HNC) are connected by sodium, hydrogen and dihydrogen bonds. Molecular geometries and interaction energies of dyads and triads are investigated at the MøllerPlesset perturbation theory of the second order/aug-cc-pVDZ computational level. Particular attention is paid to parameters, such as cooperative energies and many-body interaction energies. Triads with the HMgH molecule located at the end of the chain show an energetic cooperativity ranging between −2.13 and −10.53 kJ.mol−1. When the HMgH molecule is located in the middle, the obtained cluster is diminutive with an energetic effect with values 4.39 and 6.77 kJ mol−1. The electronic properties of the complexes are analysed using parameters derived from the atoms in molecules methodology.
کلیدواژه ها:
hydrogen bonding; sodium bonding; dihydrogen bonding; cooperativity.
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است