An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin–spin coupling constants involving 1H, 13C, 15N, and 19F nuclei
文献信息
Yuriy Yu. Rusakov, Irina L. Rusakova
This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that is optimized for the molecular property under interest, providing the least possible total molecular energy. The main algorithm of the PEC approach involves Monte Carlo simulations to generate random exponents in the predetermined range. In this work, the PEC method is introduced in the example of generation of new pecJ-n (n = 1, 2) basis sets suited for high-quality correlated calculations of indirect nuclear spin–spin coupling constants involving the most popular NMR-active nuclei: 1H, 13C, 15N, and 19F.
相关文献
Characterization of the promiscuous N-acyl CoA transferase, LgoC, in legonoxamine biosynthesis
Justine Renault, Laurent Trembleau, Catherine Victoria, Ming Him Tong, Shan Wang, Kwaku Kyeremeh, Hai Deng
DOI: 10.1039/D0OB00320D
The quasi-irreversible inactivation of cytochrome P450 enzymes by paroxetine: a computational approach
DOI: 10.1039/D0OB00529K
Construction of key building blocks towards the synthesis of cortistatins
Satrajit Indu, Rahul D. Telore, Krishna P. Kaliappan
DOI: 10.1039/D0OB00170H
A lysosome-targeted near-infrared fluorescent probe for imaging of acid phosphatase in living cells
Songtao Cai, Chang Liu, Xiaojie Jiao, Song He, Liancheng Zhao
DOI: 10.1039/C9OB02188D
CuBr2-catalyzed diastereoselective allylation: total synthesis of decytospolides A and B and their C6-epimers
Birakishore Padhi, G. Sudhakar Reddy, N. Arjunreddy Mallampudi, Utkal Mani Choudhury, Debendra K. Mohapatra
DOI: 10.1039/C9OB02689D
Branched lipid chains to prepare cationic amphiphiles producing hexagonal aggregates: supramolecular behavior and application to gene delivery
Amal Bouraoui, Rosy Ghanem, Mathieu Berchel, Laure Deschamps, Véronique Vié, Gilles Paboeuf, Tony Le Gall, Tristan Montier, Paul-Alain Jaffrès
DOI: 10.1039/C9OB02381J
Mechanistic and structural studies into the biosynthesis of the bacterial sugar pseudaminic acid (Pse5Ac7Ac)
Harriet S. Chidwick, Martin A. Fascione
DOI: 10.1039/C9OB02433F
Asymmetric total syntheses of naturally occurring α,β-enone-containing RALs, L-783290 and L-783277 through intramolecular base-mediated macrolactonization reaction
Joy Chakraborty, Samik Nanda
DOI: 10.1039/D0OB00237B
Modular synthesis of oligoacetylacetones via site-selective silylation of acetylacetone derivatives
Parantap Sarkar, Yuya Inaba, Hayato Shirakura, Tomoki Yoneda
DOI: 10.1039/D0OB00501K
Rhodium(iii)-catalyzed ortho-C–H amidation of 2-arylindazoles with a dioxazolone as an amidating reagent
Payel Ghosh, Sadhanendu Samanta, Alakananda Hajra
DOI: 10.1039/C9OB02756D
您可能还喜欢
2-氨基-2-(5-甲基噻吩-2-基)乙酸(CAS号:89776-66-9)应用于哪些行业?
2-氨基-2-(5-甲基噻吩-2-基)乙酸主要应用于医药、聚合物、传感器和半导体等行业。在医药领域,它作为中间体用于合成各种药物。在聚合物行业,它可以用作稳定剂...
什么是N-(叔丁氧羰基)-3-碘吲唑(CAS号:290368-00-2)?
N-(叔丁氧羰基)-3-碘吲唑是一种化学化合物,其英文名称为2-Methyl-2-propanyl 3-iodo-1H-indazole-1-carboxyla...
N-芴甲氧羰基-D-谷氨酸(CAS号:104091-09-0)的市场或研究趋势如何?
该化合物作为重要的保护基,广泛应用于生物有机化学合成中,尤其在肽类、蛋白质和寡核苷酸的研究领域。随着合成生物学和药物开发的进展,该化合物的需求持续增长。未来的研...
2-乙氧基-1-萘酰氯(CAS号:55150-29-3)的市场或研究趋势如何?
2-乙氧基-1-萘酰氯在研究领域中主要用于合成研究和有机化学反应,随着有机合成技术的发展,其市场应用和研究兴趣可能会有所增长。尤其是在新型药物合成和新材料开发领...
1-甲氧基菜豆素(CAS号:65428-13-9)的主要用途是什么?
1-甲氧基菜豆素主要应用于有机合成、药物化学领域,作为合成其他有机化合物的中间体或前体。此外,由于其特殊的化学性质,也可能用于某些特定的化学研究和实验中。
small>-2-氨基丁酸(CAS号:106873-99-8)的主要用途是什么?
small>-2-氨基丁酸主要应用于有机合成和化学研究中,作为中间体或试剂使用。此外,它还可能用于某些药物合成过程中。
什么是5-氨基-2-氯-n-(2-呋喃甲基)苯甲酰胺(CAS号:926216-59-3)?
5-氨基-2-氯-n-(2-呋喃甲基)苯甲酰胺是一种有机化合物,其分子式为C11H9ClN3O。它具有一定的生物活性,在合成化学和药物化学中有一定的应用价值。
4-(3-溴苯甲酰基)-哌嗪-1-羧酸叔丁酯(CAS号:890153-34-1)适用哪些法规指南?
该化合物根据其化学性质和用途,可能需要符合GHS(全球化学品统一分类和标签制度)的分类标准,包括急性毒性、皮肤腐蚀/刺激、严重眼损伤/眼刺激等类别。此外,根据其...
如何储存(9ci)-2,4-二甲基-1H-吡咯-3-甲腈(CAS号:26187-28-0)?
应将(9ci)-2,4-二甲基-1H-吡咯-3-甲腈存放在阴凉、干燥的地方,避免阳光直射。储存容器应密封良好,防止挥发和污染。建议温度保持在20-25℃之间,湿...
巨大戟醇-5,20-缩丙酮-3-当归酸酯(CAS号:87980-68-5)通常如何合成?
该化合物通常通过合成当归酸酯的方法制备,具体步骤为将当归酸酯与巨大戟醇-5,20-缩丙酮进行缩合反应,反应条件为温和的酸性环境,通常使用三氟乙酸作为催化剂。该合...
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.














