The B state excited resonance Raman scattering of tetraoxaporphyrin dication (TOP) was theoretically studied with DFT/TDDFT calculations and the sum-over-states approach of polarizability including both the A and B terms contributions. The resonance Raman spectra calculated with PBE1PBE, B3LYP, Cam-B3LYP, and B3LYP-D3 functionals are similar to each other in general, with PBE1PBE and B3LYP bein...

In this work, we examine the performance of XYG3, a newly developed doubly hybrid density functional (Zhang, Xu, and Goddard III, Proc Natl Acad Sci USA 2009, 106, 4963), to calculate covalent bond dissociation enthalpy (BDE). We use 5 atoms, 32 molecular radicals, and 116 closed-shell molecules to set up 142 bond dissociation reactions. For the total of 148 heats of formation (HOFs) and 142 BD...

The structures and interaction energies of guanine and uracil quartets have been determined by B3LYP hybrid density functional calculations. The total interaction energy ∆E T of the C 4h-symmetric guanine quartet consisting of Hoogsteen type base pairs with two hydrogen bonds between two neighbor bases is-66.07 kcal/mol at the highest level. The uracil quartet with C6-H6...O4 interactions betwe...

High level Density Functional Theory (DFT) using B3LYP/6-311++G(2df,2p)//6-311+G(d,p) calculations on the relative stabilities and structures of the neutral, protonated and deprotonated isorhodanine tautomeric forms are reported in the gas phase and solution. Gas phase and solution B3LYP calculations predict that the oxo/thione tautomer is the most stable one in all cases. Comparison of the gas...

Smart hinges fabricated using three-dimensional (3D) printing have been accepted in the aerospace, robotics, and biomedical fields since these devices possess a shape memory characteristic. Shape polymers (SMPs) are preferred materials for creating smart due to their ability achieve programmable complex geometries. However, fabricating SMPs with embedded components remains challenge constraints...