Density Functional Reactivity Theory (DFRT) based global (i.e., for the whole chemical system) descriptors are used to explain various types of chemical interactions in this chapter. Some formal developments as well as ...

In the present article we have demonstrated the effectiveness of optimally tuned range-separated hybrid (RSH) functional to determine the electronic transitions from two fluorophore moieties (blue and yellow/orange) within ...

A tender-hearted Pd(II)-catalyzed C–H activation of 1-arylindazolones followed by an oxidative [4 + 2] annulation reaction has been accomplished, engaging allenoates as annulating partners. Using this strategy, two different ...

Ru(II)-catalyzed strategies were developed for the [4 + 1] and [4 + 2] oxidative coupling between N-aryl-2,3-dihydrophthalazine-1,4-diones and 1,4-benzoquinones, achieving spiro-indazolones and fused-cinnolines, respectively. ...

We present our computational implementation of the spin–flip (SF) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and (full) triples (SDT) within Q-CHEM. The inclusion of triples not only enhances ...

Photoelectrochemical water splitting is a greener approach to produce hydrogen (H2) as an efficient chemical fuel for the future with high energy density. However, it is extremely challenging to develop suitable semiconductor ...

A pyridyl based Schiff base compound, (1E,1′E)-N,N′-(butane-1,4-diyl)bis(1-(pyridin-2-yl)methanimine) (2pdab) was observed to serve as a highly selective and sensitive ratiometric chemosensor for Ni2+ and Cd2+ ions. Mole ...

A one-dimensional looped chain coordination polymer (CP1) is synthesized by the reaction of CoII with N1,N3-di(pyridine-4-yl)isophthalamide. Transmetalation reaction of CP1 with CuII showed single-crystal-to-single-crystal ...

Systematic analysis of structural features of a series of bis(pyridyl)diimines is done to have an understanding on the effect of different types of interactions in modulating the molecular geometry and final packing of the ...

Bis(pyridyl)diimine, (1E,1′E)-N,N'-(ethane-1,2-diyl)bis(1-(pyridin-2-yl)methanimine) (L) has coordinating nitrogen atoms in effective positions to form stable chelates with metal ions and is capable of capturing a range ...