Chemical bonding and bonding models of main-group compounds

L Zhao, S Pan, N Holzmann, P Schwerdtfeger… - Chemical …, 2019 - ACS Publications
The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

E Kraka, W Zou, Y Tao - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

Uranium: The nuclear fuel cycle and beyond

BMT Costa Peluzo, E Kraka - International Journal of Molecular Sciences, 2022 - mdpi.com
This review summarizes the recent developments regarding the use of uranium as nuclear
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …

Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations

M Kaupp, D Danovich, S Shaik - Coordination Chemistry Reviews, 2017 - Elsevier
The current usage of bond-length/bond-strength (BLBS) correlations, namely, that a shorter
bond must be associated with larger dissociation energy and/or force constant, is appraised …

C2 in a Box: Determining Its Intrinsic Bond Strength for the X1Σg+ Ground State

W Zou, D Cremer - Chemistry–A European Journal, 2016 - Wiley Online Library
The intrinsic bond strength of C2 in its 1Σg+ ground state is determined from its stretching
force constant utilizing MR‐CISD+ Q (8, 8), MR‐AQCC (8, 8), and single‐determinant …

The many facets of chalcogen bonding: Described by vibrational spectroscopy

V Oliveira, D Cremer, E Kraka - The Journal of Physical Chemistry …, 2017 - ACS Publications
A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …

The strength of a chemical bond

L Zhao, M Zhi, G Frenking - International Journal of Quantum …, 2022 - Wiley Online Library
We discuss the physical criteria that have been proposed as a measure of the strength of a
chemical bond. Critical examination of the strengths and weaknesses of the various …

Strength of the pnicogen bond in complexes involving group Va elements N, P, and As

D Setiawan, E Kraka, D Cremer - The Journal of Physical …, 2015 - ACS Publications
A set of 36 pnicogen homo-and heterodimers, R3E··· ER3 and R3E··· E′ R3′, involving
differently substituted group Va elements E= N, P, and As has been investigated at the …

The chemical bond: when atom size instead of electronegativity difference determines trend in bond strength

E Blokker, X Sun, J Poater… - … A European Journal, 2021 - Wiley Online Library
We have quantum chemically analyzed element− element bonds of archetypal HnX− YHn
molecules (X, Y= C, N, O, F, Si, P, S, Cl, Br, I), using density functional theory. One purpose …

Quantitative assessment of tetrel bonding utilizing vibrational spectroscopy

D Sethio, V Oliveira, E Kraka - Molecules, 2018 - mdpi.com
A set of 35 representative neutral and charged tetrel complexes was investigated with the
objective of finding the factors that influence the strength of tetrel bonding involving single …