منابع مشابه
Correlation Analysis of Chemical Bonds
We present the methodology for correlation analysis of chemical bond operators (CACB) on ab initio wave functions. In CACB the wave function is analyzed in a hierarchy of quantities (charge, bond order, bondbond correlation), where each quantity is the expectation value of an operator related to the statistical covariance of the previous quantity. CACB does not require any preconceived notion o...
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Site-selective cleavage of extremely unreactive peptide bonds is a very important chemical modification that provides invaluable information regarding protein sequence, and it acts as a modulator of protein structure and function for therapeutic applications. For controlled and selective cleavage, a daunting task, chemical reagents must selectively recognize or bind to one or more amino acid re...
متن کاملBond paths are not chemical bonds.
This account takes to task papers that criticize the definition of a bond path as a criterion for the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is argued that the notion of a chemical bond is too restrictive to account for the physics underlying the broad spectrum of interactions between atoms and molecules that determine the properties of matter. ...
متن کاملClosing in on Chemical Bonds by Opening up Relativity Theory
This paper develops a connection between the phenomenology of chemical bonding and the theory of relativity. Empirical correlations between electron numbers in atoms and chemical bond stabilities in molecules are first reviewed and extended. Quantitative chemical bond strengths are then related to ionization potentials in elements. Striking patterns in ionization potentials are revealed when th...
متن کاملExploring Chemical Bonds through Variations in Magnetic Shielding.
Differences in nuclear isotropic magnetic shieldings give rise to the chemical shifts measured in NMR experiments. In contrast to existing NMR experimental techniques, quantum chemical methods are capable of calculating isotropic magnetic shieldings not just at nuclei, but also at any point in the space surrounding a molecule. Using s-trans-1,3-butadiene, ethane, ethene, and ethyne as examples,...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311097534