We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl(2) () and [Pt(ttpy)phenylacetylide](+) ((+)) to study the stability of these Pt(II) species upon reduction and photoexcitation; we found that while these compounds are stable upon reduction, photoexcitation of the reduced species leads to dissociation of the ligand set.

We have investigated the origin of S1-T1 energy levels inversion for heptazine, and other N-doped ?-conjugated hydrocarbons, leading thus to an unusually negative singlet-triplet gap ( ). Since this might rely on substantial doubly-excited configurations S1 and/or T1 wavefunctions, we systematically applied multi-configurational SA-CASSCF SC-NEVPT2 methods, SCS-corrected CC2 ADC(2) approaches, ...

For ratiometric "naked eye" detection of CN(-), an ESIPT exhibiting benzothiazole receptor (BHI) is designed having one aldehyde group ortho and the other aldehyde para to the OH group respectively. Due to RAHBs, the ortho aldehyde group is highly reactive undergoing nucleophilic cyanide addition selectively, which hampered ESIPT. This is also supported by DFT and TD-DFT calculations.

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound...

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902528f Towards a gauge invariant method for molecular chiroptical properties in TDDFT Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice an...

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902528f Towards a gauge invariant method for molecular chiroptical properties in TDDFT Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice an...

This paper describes an efficient and regioselective method for the synthesis of novel fluorinated spiro-heterocycles in excellent yield by cascade [5+1] double Michael addition reactions. The compounds 7,11-bis(4-fluorophenyl)-2,4-dimethyl- 2,4-diazaspiro[5.5] undecane-1,3,5,9-tetraone (3a) and 2,4-dimethyl-7,11-bis (4-(trifluoromethyl)phenyl)-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetraone (3b) ...