Hydrogen bonding is defined as intermolecular bonding between an electron deficient A--H donor group and an electron rich acceptor atom
HyperChem creates a hydrogen bond if the distance between the donor hydrogen and acceptor atom is less than 3.2 [Angstrom], and the angle subtended at the hydrogen by the bonds to the donor and the acceptor (further angle) is greater than 150 degrees.
In principle these donor and acceptor atoms enable to form a significant number of different hydrogen bond pattern (HBP).
The LUMOs of the molecules are exclusively located on boron acceptor atoms
with small contributions of DTT groups, which make DTT as an electron rich unit and mesityl boron as an electron poor one.
Geometric descriptors include cube root of gravitational index, SAAA (surface area of hydrogen bond acceptor atoms/number of hydrogen bond acceptor atoms), and normalized 2D projection on YZ plane.
(b) SAAA-2: surface area of hydrogen bond acceptor atoms/number of hydrogen bond acceptor atoms; these two are calculated using java program,
The title compound has an extensive network of hydrogen bonding involving the two acceptor atoms
, N and O.
In ionic bonds, donor atoms such as sodium tend to lose electrons easily while acceptor atoms
such as chlorine tend to acquire additional electrons.
Specifically, hydrogen donor and acceptor atoms must be within the cutoff distance of 2.5 [Angstrom] and the angle formed by the donor, hydrogen, and acceptor atoms must be larger than 90[degrees] to qualify as a hydrogen bond.
Hydrogen bonds involving the other two types of acceptor atoms, double-bond oxygen on PA (o1=) and nitrogen on ABPBI (n2a), are relatively infrequent.