Previous PageNext Page

3.2 Bond Properties

property/descriptor

stored under the keyword

unit

further information

bond dissociation energy (BDE)

/BDE

kJ/mol

4.2

total BDE for breaking s/p bonds

/TBDE

kJ/mol

4.2

mean of effective atom polarizability

/BPOLARIZ

Å3

4.7

difference in -charge

/DQPI

electron units

4.4

difference in -charge

/DQSIG

electron units

4.3

difference in total charge

/DQTOT

electron units

4.5

difference in -electronegativity

/DENPI

eV

4.4

difference in -electronegativity

/DENSIG

eV

4.3

sum of -charges shifted across a bond in all iterations

/SQIT

electron units

4.3

resonance stabilization of a positive charge

/PSTAB

-

4.6

resonance stabilization of a negative charge

/NSTAB

-

4.6

resonance stabilization

/STABRES

-

4.6

delocalization stabilization of a positive charge

/PDELOC

eV

4.6

       

delocalization stabilization of a negative charge

/NDELOC

eV

4.6

delocalization stabilization

/SDELOC

eV

4.6

size of the smallest ring the bond belongs to

/BRINGSIZ

no. of atoms

-

fraction of s-hybridization

/HYBRIDS

-

-

fraction of p-hybridization

/HYBRIDP

-

-

fraction of d-hybridization

/HYBRIDD

-

-

Bond belongs to an aromatic ring

/BAROMATI

FLAG

-

Bond order

/BOORD

-

-

Number of nonhydrogen neighbor atoms

/NONHNEIG

-

-

Bond hash group

/BHASHGRP

-

ref(1)

Table 2. All bond descriptors

ref(1): W.-D. Ihlenfeldt, J. Gasteiger, J. Comput. Chem, 8, 793-813 (1994)

Previous PageTop Of PageNext Page