TY - CHAP
T1 - Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane
AU - McDowell, Sean A.C.
AU - Joseph, Jerelle A.
N1 - Funding Information:
We would like to thank the School for Graduate Studies and Research of the University of the West Indies, Cave Hill Campus, for financial support.
Publisher Copyright:
© Springer International Publishing Switzerland 2015.
PY - 2015
Y1 - 2015
N2 - Hydrogen, halogen, lithium and beryllium bonding are briefly surveyed as a prelude to a report of a computational study of the interplay between these various non-covalent interactions. Our study used model dimers and trimers involving the thiirane molecule, (CH2)2S, complexed with small molecules like HF, ClF, BrF, LiF and BeH2 to assess and investigate the interplay between the different non-covalent interactions. The model trimer systems show positive cooperative effects when thiirane is one of the terminal molecules, whereas a negative cooperative effect is evident when it is at the center of the trimer. The changes in selected molecular properties, including the redistribution of charge densities obtained by the natural population analysis (NPA), implemented in the natural bond orbital (NBO) procedure, and an Atoms in Molecules (AIM) topological analysis, were useful in understanding these cooperative effects.
AB - Hydrogen, halogen, lithium and beryllium bonding are briefly surveyed as a prelude to a report of a computational study of the interplay between these various non-covalent interactions. Our study used model dimers and trimers involving the thiirane molecule, (CH2)2S, complexed with small molecules like HF, ClF, BrF, LiF and BeH2 to assess and investigate the interplay between the different non-covalent interactions. The model trimer systems show positive cooperative effects when thiirane is one of the terminal molecules, whereas a negative cooperative effect is evident when it is at the center of the trimer. The changes in selected molecular properties, including the redistribution of charge densities obtained by the natural population analysis (NPA), implemented in the natural bond orbital (NBO) procedure, and an Atoms in Molecules (AIM) topological analysis, were useful in understanding these cooperative effects.
KW - Cooperative Effect
KW - Electron Density Transfer
KW - Halogen Bond
KW - Lone Pair
KW - Natural Bond Orbital
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U2 - 10.1007/978-3-319-14163-3_12
DO - 10.1007/978-3-319-14163-3_12
M3 - Chapter
AN - SCOPUS:84944231544
T3 - Challenges and Advances in Computational Chemistry and Physics
SP - 357
EP - 389
BT - Challenges and Advances in Computational Chemistry and Physics
PB - Springer
ER -