The degenerate and non-degenerate energy profile of orbital interaction system was studied and the link of chemical reactivity path was identified. The significance of excited electronic transitions among non-bonding molecular orbital system was justified and their transitional energy coefficient was ...
The transitions corresponding to the bands of the IPA ligand and itsZn-MOFwere represented in Fig.2. IPA showed transitions at 279.0 and 288.0 nm, which can be assigned to π-π* transitions, specifically involving the aromatic part, and n-π* transitions of the non-bonding electrons of (C...
FTIR is also a potent application that aids in the identification of functional groups present in a sample and offers details on chemical bonding, molecular vibrations, and structural characteristics. FTIR spectroscopic analysis was performed to further confirm the feasible role of Ackee leaves and aril...
3.1. 0D and 1D molecular descriptors 0D descriptors are the simplest representations of molecular structures and can be derived solely from the chemical formula of a molecule. These descriptors capture essential bulk properties without delving into details of molecular connectivity or bonding patterns [...
Such an interpretation is fully in line with a fragment molcular orbital (MO) analysis, which we carried out for the planar D2h complex MgNc. As shown in Fig. 4, all 12 occupied π MOs of MgNc may be regarded as bonding and antibonding combinations of the 6 occupied π MOs of the ...
B7- as a novel ligand: Theoretical investigations on structures and chemical bonding of LiB7 and BeB7+ AROMATICITYPLANARITYDENSITYANTIAROMATICITYAb initio molecular orbital theory and density functional theory have been applied to investigate LiB and BeB7+ species... LF Gong,WL Guo,XM Wu,... ...
In particular, the most significant feature of the electronic structure of VO2+ seems to be the existence of considerable oxygen to vanadium pi-bonding. A molecular orbital energy level scheme is estimated which is able to account for both the "crystal field" and the "charge transfer" spectra...
While the major component of the interaction energy was the non-polar interaction, the major difference in the molecular interaction arose from the polar interaction, namely, the hydrogen bonding interaction with a hydroxyl group of TG. Additionally, we successfully confirmed these FMO calculation ...
A delicate interplay of the excited-state antiaromaticity and hydrogen bonding defines the photophysics of this new class of single benzene fluorophores. The formulated molecular design rules suggest that an extended π-conjugation is no longer a prerequisite for a long-wavelength light emission....
[58]. Another hydrogen bonding with the conserved active site residue Arg488 which plays an imperative role in the nicking-closing processes on the substrate DNA [59]. Furthermore, hydrogen bonds with Asn352, Lys443, Val502, and Lys751, carbon-hydrogen bond with Lys493, andπ-alkyl ...