A grossly warped nanographene and the consequences of multiple odd-membered-ring defects.

Club 2013 . 9 . 26 Yuki ITABASHI A Grossly Warped Nanographene and The Consequences of Multiple Odd - membered - ring Defects

Optical absorption of warped nanographenes tuned by five- and seven-membered carbon rings.

The introduction of multiple carbon rings is one of the common ways for graphene modification. Starting from warped C80H30 nanographene, which consists of a number of six- and seven-membered carbon rings (C6 and C7) centering at a five-membered carbon ring (C5), we explored the structure and property variations of its derivatives in which their C7 rings were gradually replaced with C6 rings. Wi...

Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)

Electronic effects were investigated on the singlet–triplet energy gaps of divalent unsaturated seven- membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) at B3LYP/6-311++G** level. All the triplet states of R2C6H6C were more stable than the related the singlet states while all the singlet states of R2C6H6M (M= Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) were more stable than th...

Singlet-Triplet Energy Splitting of Divalent Five-Membered Ring NI2C2H2C (M = N,P, As and Sb)

In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. I...

A Survey of Anticancer Effect of Some Five- and Six-Membered Palladium (II) Complexes (Containing Bidentate Phosphorus Ligands) on Caco-2 Colon Cancer Cell Line

Background and Objectives: Transition metal complexes possess a variety of biological and pharmacological activities, such as antitumor, antimicrobial, anti-inflammatory, anti-diabetic, and free radical scavenging. Many studies have been carried out on platinum-based chemotherapy agents, however, most attention has been paid to non-platinum metal-based agents in order to find different metal comp...