In this quantum chemistry study, the B2H6…B3S3H3 interaction was illustrated at M062X/6-311G(d,p) level of theory. Substitution of hydrogens of borthiin with F, Cl, CN and Me substituents was clarified. Energy decomposition analysis (EDA) was considered to exploring of the nature of the B2H6…B3S3X3 interactions. The interacting sites of the two fragments were reflected with molecular electrostatic potential (MEP) surfaces. Substituent effect on the polarity, electronic spatial extent and HOMO-LUMO gap of the B2H6…B3S3X3 complexes were stated. Quantum theory of atoms in molecules (QTAIM) analysis was considered to determination of bond critical points (BCP) between B2H6 and B3S3X3 molecules. The electron transfer between two molecules was studied with charge decomposition analysis (CDA). Besides, interactions between B2H6 and B3S3X3 molecules were exposed with interacting quantum atoms (IQA) approach.
ForstnerJAMuttertiesEL. Boron-sulfur ring compounds. Inorg Chem1965; 5: 164.
2.
GhiasiRMonajjemiM. Theoretical study of borthiin and its derivatives: structure and aromaticity. J Sulfur Chem2007; 28: 505–511.
3.
GhiasiR. Theoretical study of the properties of fluoroborthiin and fluoroboroxine. Journal of Molecular Structure: THEOCHEM2008; 853: 77–81.
4.
GhiasiRMoghimiA. Theoretical study of the interactions between Borthiin and fluorinated Borthiins with difluorine. Phosphorus, Sulfur Silicon Relat Elem2010; 185: 1964–1971.
5.
GhiasiR. Molecular interaction of H2 and H2O with borthiin: a theoretical study. Russ Chem Bull2012; 61: 248–252.
6.
GhiasiRTaleRDaneshdoostV, et al.Nature of the interactions between B12N12 and inorganic aromatic molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3). Russ J Inorg Chem2023; 68: 753–760.
7.
PimentelGCMc ClellanAL. The hydrogen bond. San Francisco: W. H. Freeman, 1960.
8.
JoestenMDSchaadLJ. Hydrogen bonding. New York: Marcel Dekker, 1974.
9.
JeffreyGA. An introduction to hydrogen bonding. New York: Oxford University Press, 1997.
10.
ScheinerS. Hydrogen bonding. A theoretical perspective. New York: Oxford University Press, 1997.
11.
SteinerT. The hydrogen bond in the solid state. Angew Chem, Int Ed Engl2002; 41: 48–76.
12.
GrabowskiSJ. Understanding. hydrogen bonds. London: Royal Society of Chemistry, 2020.
13.
GrabowskiSJ. Hydrogen bonding - new insights. Amsterdam: Springer,2006.
14.
NovoaJJ. Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering, 2017.
MesbahWPrasangCHofmannM, et al.Dianions of tetraboranes(4): puckered aromatic four-membered rings and their reactions with conservation of aromaticity. Angew Chem, Int Ed2003; 42: 1717–1719.
20.
ZieglerBRauhutG. Accurate vibrational configuration interaction calculations on diborane and its isotopologues. J Phys Chem A2019; 123: 3367–3373.
21.
SilvaMOMoreiraGMCostaRFd, et al.Elastic electron scattering by diborane(6) and diborane(4) molecules. Phys Chem A2022; 126: 6710–6718.
22.
ChouS-LLoJ-IPengY-C, et al.Identification of cyc-B3H3 with three bridging B–H–B bonds in a six-membered ring. ACS Omega2017; 2: 529–535.
23.
HamiltonEJMKultyshevRGDuB, et al.A stacking interaction between a bridging hydrogen atom and aromatic π density in the n-B18H22–benzene system. Chem-Eur J2006; 12: 2571–2578.
24.
LiHZMinDHShoreSG, et al.Nature of “hydrogen bond” in the diborane−benzene complex: covalent, electrostatic, or dispersive?. Inorg Chem2007; 46: 3956.
25.
TianSXLiH-BBaiY, et al.Unique interactions between diborane and π orbitals: blue- or red-shifted hydrogen bonding?J Phys Chem A2008; 112: 8121–8128.
26.
RavinderPSubramanianV. Substitution effects of diborane on the interaction with borazine (inorganic benzene). J Phys Chem A2010; 114: 565–557.
27.
LiaoR. Interpreting the electronic structure of the hydrogen-bridge bond in B2H6 through a hypothetical reaction. Struct Chem2012; 23: 525–527.
28.
GhiasiRShajariN. Replacement effects of terminal hydrogens of diborane with fluorine on the interaction with borazanaphthalene. Results in Chemistry2026; 27: 103225.
29.
ZhaoYTruhlaDG. Comparative DFT study of van der waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. J Phys Chem2006; 110: 5121–5129.
30.
HayPJ. Gaussian Basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms. J Chem Phys1977; 66: 4377–4384.
31.
KrishnanRBinkleyJSSeegerR, et al.Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys1980; 72: 650–654.
32.
McLeanADChandlerGS. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. J Chem Phys1980; 72: 5639–5648.
33.
WachtersAJH. Gaussian Basis set for molecular wavefunctions containing third-row atoms. J Chem Phys1970; 52: 1033–1036.
34.
FrischMJTrucksGWSchlegelHB, et al.Wallingford, CT: Gaussian Inc., 2013.
LuTChenF. Quantitative analysis of molecular surface based on improved marching tetrahedra algorithm. J Mol Graph Model2012; 38: 314–323.
40.
KeithTA. TK Gristmill Software, AIMAll, Version 19.10.12. Overland Park, KS, USA, 2019.
41.
CukrowskiILangeJHdMM. Physical nature of interactions in ZnII complexes with 2,2′-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies. J Phys Chem A, 2014; 118: 623–637.
42.
BlancoMPandásAMMckeeWC. Bay-type H···H “bonding” in cis-2-butene and related species: QTAIM versus NBO description. J Comput Chem2014; 35: 1499–1508.
43.
PendasAMBlancoMAFranciscoE. Chemical fragments in real space: definitions, properties, and energetic decompositions. J Comput Chem2007; 28: 161–184.
44.
BlancoMAPendasAMFranciscoE. Interacting quantum atoms: A correlated energy decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theory Comput2005; 1: 1096–1109.
45.
FranciscoEPendasAMBlancoMAA. A molecular energy decomposition scheme for atoms in molecules. J Chem Theory Comput2006; 2: 90–102.
