Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation
文献信息
Daniel H. Friese, Christof Hättig
We investigate the performance of the approximate coupled cluster singles- and doubles model CC2 in the prediction of optical rotations of organic molecules. For this purpose we employ a combination of two test sets from the literature which include small and medium-sized rigid organic molecules and a series of helicenes. CC2 calculations on molecules as large as 11-helicene became possible through a recent implementation of frequency-dependent second-order properties for CC2 which makes use of the resolution-of-the-identity approximation for the electron repulsion integrals. The results are assessed with respect to the accuracy of the absolute values of the optical rotation and the prediction of the correct sign, which is crucial for the determination of absolute configurations. The performance of CC2 is compared with that of density functional theory at the B3LYP and CAM-B3LYP levels. Furthermore we investigated the influence of the molecular geometry and the one-electron basis set and tested to which extent spin-component scaling changes the results.
相关文献
Structural and magneto-electronic properties and electric field-mediated effects for transition metal-terminated zigzag h-BN nanoribbons
J. Liu, Z. H. Zhang, P. F. Yuan, Z. Q. Fan
DOI: 10.1039/C6CP06909F
Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects
Christof Drechsel-Grau, Dominik Marx
DOI: 10.1039/C6CP05679B
Nanoparticle–nanoparticle vs. nanoparticle–substrate hot spot contributions to the SERS signal: studying Raman labelled monomers, dimers and trimers
Kamila Moor, Kristina Gudun, Zarina Yelemessova, Rostislav Bukasov
DOI: 10.1039/C6CP08254H
Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect
Xiaojun Wu, Jinlong Yang
DOI: 10.1039/C6CP07402B
Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands
Josep Bonet Avalos
DOI: 10.1039/C6CP08511C
Understanding the influence of Mg doping for the stabilization of capacity and higher discharge voltage of Li- and Mn-rich cathodes for Li-ion batteries
Prasant Kumar Nayak, Judith Grinblat, Elena Levi, Mikhael Levi, Boris Markovsky, Doron Aurbach
DOI: 10.1039/C6CP07383B
Cobalt disulfide/graphite foam composite films as self-standing electrocatalytic electrodes for overall water splitting
Yue Tong, Xiaowen Yu, Gaoquan Shi
DOI: 10.1039/C6CP08176B
Photoinduced electron transfer in layer-by-layer thin solid films containing cobalt oxide nanosheets, porphyrin, and methyl viologen
R. Sasai, Y. Kato, W. Soontornchaiyakul, H. Usami, A. Masumori, W. Norimatsu
DOI: 10.1039/C6CP07250J
WO3/W:BiVO4/BiVO4 graded photoabsorber electrode for enhanced photoelectrocatalytic solar light driven water oxidation
Junghyun Choi, Pitchaimuthu Sudhagar, Joo Hyun Kim, Jiseok Kwon, Jeonghyun Kim, Chiaki Terashima, Akira Fujishima, Taeseup Song, Ungyu Paik
DOI: 10.1039/C6CP08199A
您可能还喜欢
P11(CAS号:848644-86-0)安全吗?
P11作为一种化学化合物,需要谨慎处理。一般来说,该化合物无毒,但在操作过程中仍需遵循实验室安全规定,避免皮肤接触和吸入。建议在通风良好的环境中操作,并佩戴适当...
氨甲环酸杂质C(CAS号:330838-52-3)通常如何合成?
氨甲环酸杂质C通常通过氨甲环酸的衍生物与环己烯进行缩合反应合成。常见的合成方法包括一步合成法和多步合成法,其中多步合成法可以提高产物的选择性和产率。反应通常在无...
(±)-茉莉酸(CAS号:221682-41-3)通常如何合成?
(±)-茉莉酸的合成通常采用生物合成或者化学合成的方法。化学合成方法中,可以通过2-戊烯-1-醇与环戊酮的缩合反应,再经过氧化反应得到目标产物。该反应需要温和的...
(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)(CAS号:1373357-00-6)安全吗?
(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)属于有机化合物,应遵循实验室安全规范。在操作时应佩戴适当的个人防护...
什么是6-苄氧基-5-甲氧基-2-羧基吲哚(CAS号:2495-92-3)?
6-苄氧基-5-甲氧基-2-羧基吲哚是一种有机化合物,分子式为C16H15NO3。它是一种含有苄氧基、甲氧基和羧基官能团的吲哚衍生物。
丙二酸丁酯乙酯(CAS号:17373-84-1)安全吗?
丙二酸丁酯乙酯属于易燃物质,具有一定的毒性。在操作时应佩戴防护眼镜和手套,避免接触皮肤和眼睛。储存时应远离热源和火源,避免阳光直射,以减少火灾和爆炸的风险。
2-碘-3-甲基吡嗪(CAS号:58139-08-5)的市场或研究趋势如何?
2-碘-3-甲基吡嗪作为一种特殊结构的化合物,目前在工业和学术研究中的应用相对有限。然而,随着对特定化学结构及其潜在应用的深入研究,预计未来可能在农药、医药等领...
千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯(CAS号:82475-01-2)的物理化学性质是什么?
千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯是一种白色结晶固体,分子量为616.27 g/mol。该化合物在水中溶解度较低,在有机溶剂中溶解度较高。其反应活性主...
什么是7-苄基-4,7-二氮杂螺[2.5]辛烷(CAS号:1222106-45-7)?
7-苄基-4,7-二氮杂螺[2.5]辛烷是一种有机化合物,其结构由一个环状的7-苄基-4,7-二氮杂螺环和一个苯基组成。该化合物的分子式为C14H16N2。它具...
在合成中是否有丁酰胺酸甲酯(CAS号:53171-39-4)的替代品?
丁酰胺酸甲酯的合成中可能的替代品包括其他氨基酸衍生物,如乙酰胺酸甲酯或丙酰胺酸甲酯。这些替代品在某些合成路线中可能更为便利或成本更低。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![2-(5-Bromo-1H-pyrrolo[2,3-B]pyridin-3-YL)acetic acid structure 2-(5-Bromo-1H-pyrrolo[2,3-B]pyridin-3-YL)acetic acid structure](https://cnstatic.chemtradehub.com/structs/106/1060795-03-0-0589.webp)


