Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a regional analysis of the reduced density gradient, as provided by the recently introduced Non-Covalent Interactions (NCI) index, transcends AIM theory to deliver a chemically intuitive description of hydrogen bonding for a series of 1,n-alkanediols. This regional definition of interactions overcomes the known caveat of only analyzing electron density critical points. In other words, the NCI approach is a simple and elegant generalization of the bond critical point approach, which raises the title question. Namely, is it th...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
The block-localized wave function (BLW) method, which is the simplest variant of ab initio valence b...
Hydrogen bonding is undoubtedly the most widely appreciated non-covalent interaction in chemical and...
Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its str...
Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its str...
ABSTRACT: Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; howev...
The experimental charge density method has been employed to provide a more detailed description of t...
It is shown that the electron density at the hydrogen bond critical point increases approximately li...
It is shown that the electron density at the hydrogen bond critical point increases approximately li...
The experimental charge density method has been employed to provide a more detailed description of t...
Ab initio and density functional theoretical calculations have been performed to quantify the hydrog...
The recent IUPAC recommendation on the definition of hydrogen bonding points out that directionality...
The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bon...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
The block-localized wave function (BLW) method, which is the simplest variant of ab initio valence b...
Hydrogen bonding is undoubtedly the most widely appreciated non-covalent interaction in chemical and...
Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its str...
Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its str...
ABSTRACT: Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; howev...
The experimental charge density method has been employed to provide a more detailed description of t...
It is shown that the electron density at the hydrogen bond critical point increases approximately li...
It is shown that the electron density at the hydrogen bond critical point increases approximately li...
The experimental charge density method has been employed to provide a more detailed description of t...
Ab initio and density functional theoretical calculations have been performed to quantify the hydrog...
The recent IUPAC recommendation on the definition of hydrogen bonding points out that directionality...
The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bon...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
Current density plots of closed-shell intermolecular H-H interactions characterized by a bond critic...
The block-localized wave function (BLW) method, which is the simplest variant of ab initio valence b...
Hydrogen bonding is undoubtedly the most widely appreciated non-covalent interaction in chemical and...