Effective Bond-Strength Indicators
Gui-Xiang Wang, Yuzhe Stan Chen, Ya-Kun Chen
and Yan Alexander Wang
Abstract To save time and computer resources, we made an attempt to design
reasonable yet simple structural indicators to identify weak chemical bonds, instead
of performing numerous, tedious calculations of individual bond dissociation
energies (BDEs) for all bonds within a molecule. Based on the commonly available
structure-property indicators for bond strength, such as bond length (R), the
Mulliken interatomic electron number (MIEN), the Wiberg bond order (WBO), and
BDE, we have created two new bond-strength indicators, i.e., M = MIEN/R and
K = (WBO × MIEN)/R
2 , which shall be directly used to efficiently identify almost
all weak bonds with BDE below 350 kJ/mol. If several bonds of the same type
attain the same smallest values of M or K, values of the electron density at the bond
critical points (ρ c ) alone can almost always pinpoint the weakest bond from the set
of weak bonds, greatly reducing the amount of efforts in carrying out the calculations of the BDEs of the corresponding bonds.
Keywords Structural indicator ⋅ Weakest bond ⋅ Weak bond
Bond energy ⋅ Bond dissociation energy ⋅ Bond order ⋅ Explosives
Trigger bond ⋅ Trigger bond indicator ⋅ Bond critical point ⋅ Quantum theory
of atoms in molecules ⋅ Population analysis ⋅ Counterpoise correction
Basis set superposition error
G.-X. Wang ( ✉ )
Department of Chemistry, Computation Institute for Molecules and Materials,
Nanjing University of Science and Technology, Nanjing 210094, China
e-mail: wanggx1028@163.com
G.-X. Wang ⋅ Y. S. Chen ⋅ Y.-K. Chen ⋅ Y. A. Wang ( ✉ )
Department of Chemistry, University of British Columbia, 2036 Main Mall,
Vancouver, BC V6T 1Z1, Canada
e-mail: yawang@chem.ubc.ca
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_3
43
Gui-Xiang Wang, Yuzhe Stan Chen, Ya-Kun Chen
and Yan Alexander Wang
Abstract To save time and computer resources, we made an attempt to design
reasonable yet simple structural indicators to identify weak chemical bonds, instead
of performing numerous, tedious calculations of individual bond dissociation
energies (BDEs) for all bonds within a molecule. Based on the commonly available
structure-property indicators for bond strength, such as bond length (R), the
Mulliken interatomic electron number (MIEN), the Wiberg bond order (WBO), and
BDE, we have created two new bond-strength indicators, i.e., M = MIEN/R and
K = (WBO × MIEN)/R
2 , which shall be directly used to efficiently identify almost
all weak bonds with BDE below 350 kJ/mol. If several bonds of the same type
attain the same smallest values of M or K, values of the electron density at the bond
critical points (ρ c ) alone can almost always pinpoint the weakest bond from the set
of weak bonds, greatly reducing the amount of efforts in carrying out the calculations of the BDEs of the corresponding bonds.
Keywords Structural indicator ⋅ Weakest bond ⋅ Weak bond
Bond energy ⋅ Bond dissociation energy ⋅ Bond order ⋅ Explosives
Trigger bond ⋅ Trigger bond indicator ⋅ Bond critical point ⋅ Quantum theory
of atoms in molecules ⋅ Population analysis ⋅ Counterpoise correction
Basis set superposition error
G.-X. Wang ( ✉ )
Department of Chemistry, Computation Institute for Molecules and Materials,
Nanjing University of Science and Technology, Nanjing 210094, China
e-mail: wanggx1028@163.com
G.-X. Wang ⋅ Y. S. Chen ⋅ Y.-K. Chen ⋅ Y. A. Wang ( ✉ )
Department of Chemistry, University of British Columbia, 2036 Main Mall,
Vancouver, BC V6T 1Z1, Canada
e-mail: yawang@chem.ubc.ca
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_3
43