http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
- 中文 을 입력하시려면 zhongwen을 입력하시고 space를누르시면됩니다.
- 北京 을 입력하시려면 beijing을 입력하시고 space를 누르시면 됩니다.
RISS 인기검색어
- 검색키워드
- 저자 : Raithby, (검색결과 3 건)
- 무료
- 기관 내 무료
- 유료
-
Buntem, Radchada,Punyain, Kraiwan,Tantirungrotechai, Yuthana,Raithby, Paul R.,Lewis, Jack Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.4
The reduction of [$Os_3(CO)_{11}P(OMe)_3$] and subsequent ionic coupling of the reduced species with $[Ru({\eta}^5-C_5H_5)(CH_3CN)_3]^+$ resulted in the formation of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$] which can be converted to spiked tetrahedral cluster, [$HOs_3(CO)_{11}P(OMe)_3Ru_2({\eta}^5-C_5H_5)(C_5H_4)$] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite, $P(OMe)_3$, occupies an axial position on one of the two osmium atoms that is edge bridged by the $Ru(CO)_2({\eta}^5-C_5H_5)$ unit. By using the most probably geometry, the predicted infrared frequencies and $^1H$, $^{13}C$ and $^{31}P$ NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and -0.14 kcal/mol respectively.
-
Radchada Buntem,Kraiwan Punyain,Yuthana Tantirungrotechai,Paul R. Raithby,Jack Lewis 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.4
The reduction of [Os3(CO)11P(OMe)3] and subsequent ionic coupling of the reduced species with [Ru(η5-C5H5)(CH3CN)3]+ resulted in the formation of [Os3(CO)11P(OMe)3(Ru(η5-C5H5))2] which can be converted to spiked tetrahedral cluster, [HOs3(CO)11P(OMe)3Ru2(η5-C5H5)(C5H4)] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [Os3(CO)11P(OMe)3(Ru(η5-C5H5))2]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite,P(OMe)3, occupies an axial position on one of the two osmium atoms that is edge bridged by the Ru(CO)2(η5-C5H5)unit. By using the most probably geometry, the predicted infrared frequencies and 1H, 13C and 31P NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and ‒0.14 kcal/mol respectively.
-
Electronic excitations in molecular solids: bridging theory and experiment
Skelton, Jonathan M.,Lora da Silva, E.,Crespo-Otero, Rachel,Hatcher, Lauren E.,Raithby, Paul R.,Parker, Stephen C.,Walsh, Aron The Royal Society of Chemistry 2015 Faraday discussions Vol.177 No.-
<P>As the spatial and temporal resolution accessible to experiment and theory converge, computational chemistry is an increasingly powerful tool for modelling and interpreting spectroscopic data. However, the study of molecular processes, in particular those related to electronic excitations (<I>e.g.</I> photochemistry), frequently pushes quantum-chemical techniques to their limit. The disparity in the level of theory accessible to periodic and molecular calculations presents a significant challenge when modelling molecular crystals, since accurate calculations require a high level of theory to describe the molecular species, but must also take into account the influence of the crystalline environment on their properties. In this article, we briefly review the different classes of quantum-chemical techniques, and present an overview of methods that account for environmental influences with varying levels of approximation. Using a combination of solid-state and molecular calculations, we quantitatively evaluate the performance of implicit-solvent models for the [Ni(Et<SUB>4</SUB>dien)(η<SUP>2</SUP>-O,ON)(η<SUP>1</SUP>-NO<SUB>2</SUB>)] linkage-isomer system as a test case. We focus particularly on the accurate reproduction of the energetics of the isomerisation, and on predicting spectroscopic properties to compare with experimental results. This work illustrates how the synergy between periodic and molecular calculations can be exploited for the study of molecular crystals, and forms a basis for the investigation of more challenging phenomena, such as excited-state dynamics, and for further methodological developments.</P>
연관 검색어 추천
이 검색어로 많이 본 자료
활용도 높은 자료
