A series of perylene diimide (PDI) derivatives have been investigated at the CAM-B3LYP/6-31G(d) and the TD-B3LYP/6-31+G(d,p) levels to design solar cell acceptors with high performance in areas such as suitable frontier molecular orbital (FMO) energies to match oligo(thienylenevinylene) derivatives and improved charge transfer properties. The calculated results reveal that the substituents slig...

A number of diarylmethanofullerene derivatives were synthesized. The cyclopropane ring of the derivatives has two aryl groups substituted with electron-withdrawing and -donating groups, the latter with long alkyl chains to improve solubility in organic solvents, an important property in processing cells. First reduction potentials of most derivatives were less negative than that of [6,6]-phenyl...

We explore tautomerism and its consequences in the first example of diamino-benzoquinonediimine bearing both electron-donating electron-withdrawing groups on same 6-? electron subunit.

Terminal iron imido complexes with highly electron-withdrawing N-substituents have remained elusive despite their proposed implication in N-group-transfer chemistry. In a recent issue of Cell Reports Physical Science, Deng and co-workers report the isolation characterization an N-trifluoromethyl-substituted Fe(IV) bis-imido species that displays triplet ground state undergoes intramolecular C‒H...

A copper(i) catalyzed amination reaction utilizing aqueous ammonia and operating under mild conditions is presented. This method was employed for the efficient synthesis of various aminopyridine derivatives bearing electron withdrawing and electron donating groups.

Imidazole, pyrazole, 1,2,3-triazole-, 1,2,4-triazole-, and tetrazole-based energetic materials are theoretically investigated by employing density functional theory (DFT). Heats of formation (ΔfH(0)'s) for the studied compounds (298 K) in the gas phase are determined at the B3P86/6-311G (d, p) theory level through isodesmic reactions. The bond dissociation energies (BDEs) corresponding to NO2, ...

A palladium (II) complex {[(PhCH2O)2P(CH3)2CHNCH(CH3)2]2PdCl2} catalyzed Hiyama cross-coupling reaction between aryl bromides and arylsilanes has been developed. The substituted biaryls were produced in moderate to high yields, regardless of electron-withdrawing or electron-donating. Molecules 2016, 21, 987; doi:10.3390/molecules21080987 www.mdpi.com/journal/molecules Article ellefined {[(Ph 2 ...