مشخصات پژوهش

عنوان	Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P···NCLi···NCY as a working model (X = F, Cl; Y = H, F, Cl, CN)
نوع پژوهش	مقاله چاپ‌شده
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چکیده	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. Based on the energy decomposition analysis, it can be seen that the stabilities of the complexes are predicted to be attributable mainly to electrostatic effects.
پژوهشگران	م د اسرافیلی (نفر سوم)، الهام بیاتی (نفر دوم)، محمد سلیمان نژاد (نفر اول)