Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes

Abstract

This paper presents the first ab initio attempt to construct the stretching fundamentals VFX and V F ... N (X =H, D, Li) in the FX ... NH3 complexes taking into account the mechanical anharmonicity. A potential-energy surface V(rFx,R F ... N) grid was generated at the selfconsistent-field and second-order M~ller-Plesset levels. The coefficients fitting the poteIitialenergy surface up to the fourth order have been used to compute the V FX and VF ... N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The results are compared with the available experimental data.

Effect of cation–π interaction on lithium and halogen bonds: a comparative study

“…As the closest congener of hydrogen, lithium has also been expected to undergo similar interactions to form the lithium bond [26,27]. Thus, lithium bonding is an interaction analogous to hydrogen bonding.…”

Effect of cooperativity in lithium bonding on the strength of hydrogen bonding: (LiCN) n ···HX (n = 1–5, X = F, Cl) complexes as a working model

“…Lithium bonding is an interesting interaction analogous to hydrogen bonding [4][5][6][7][8][9]. The common feature of these two interactions is that both the hydrogen and lithium atoms possess a single electron in a valence s orbital.…”

Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y= C, Si and n = 1–5) complexes as a working model

“…Although research has traditionally focused on the more common hydrogen bonded (HB) interactions, more recently, interest has grown in other intermolecular interactions, such as lithium bonds (LB) [2][3][4][5][6][7], halogen bonds (XB) [8][9][10], and tetrel bonds [11][12][13][14][15][16].…”