We have quantum chemically analyzed how the stability of small and larger polycyclic aromatic hydrocarbons (PAHs) is determined by characteristic patterns in their structure using density functional theory at the BLYP/TZ2P level. In particular, we focus on the effect of the nonbonded H•••H interactions that occur in the bay region of kinked (or armchair) PAHs, but not in straight (or zigzag) PAHs. Model systems comprise anthracene, phenanthrene, and kekulene as well as derivatives thereof. Our main goals are: (1) to explore how nonbonded H•••H interactions in armchair configurations of kinked PAHs affect the geometry and stability of PAHs and how their effect changes as the number of such interactions in a PAH increases; (2) to understand t...
This dissertation focuses on computational explorations of the relationships between aromaticity and...
A computational density functional theory study on the structural and electronic properties of sever...
Systemic studies are lacking to derive an understanding from the limited number of individually imag...
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the arche...
(Chemical Equation Presented) The enhanced stability of bent or kinked polycyclic benzenoids over li...
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthrace...
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the arche...
This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (...
An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and g...
The polarizability of polycyclic aromatic hydrocarbons (PAHs) is an important property that relates ...
Context. Polycyclic aromatic hydrocarbons (PAHs) and fullerenes are the largest molecules found in t...
Host–guest (HG) systems formed by polycyclic aromatic hydrocarbons and ExBox<sup>4+</sup> are suitab...
Density functional theory has been employed to calculate the harmonic frequencies and intensities of...
Energies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a di...
The first few low-lying spin states of alternant polycyclic aromatic hydrocarbon (PAH) molecules of ...
This dissertation focuses on computational explorations of the relationships between aromaticity and...
A computational density functional theory study on the structural and electronic properties of sever...
Systemic studies are lacking to derive an understanding from the limited number of individually imag...
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the arche...
(Chemical Equation Presented) The enhanced stability of bent or kinked polycyclic benzenoids over li...
The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthrace...
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the arche...
This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (...
An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and g...
The polarizability of polycyclic aromatic hydrocarbons (PAHs) is an important property that relates ...
Context. Polycyclic aromatic hydrocarbons (PAHs) and fullerenes are the largest molecules found in t...
Host–guest (HG) systems formed by polycyclic aromatic hydrocarbons and ExBox<sup>4+</sup> are suitab...
Density functional theory has been employed to calculate the harmonic frequencies and intensities of...
Energies of C-H/O interactions between water molecule and polycyclic aromatic hydrocarbons with a di...
The first few low-lying spin states of alternant polycyclic aromatic hydrocarbon (PAH) molecules of ...
This dissertation focuses on computational explorations of the relationships between aromaticity and...
A computational density functional theory study on the structural and electronic properties of sever...
Systemic studies are lacking to derive an understanding from the limited number of individually imag...