Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search
文献情報
Soon Teh, Po-Jen Hsu, Jer-Lai Kuo
Studies have debated what is a favorable cluster size in liquid methanol. Applications of the quantum cluster equilibrium (QCE) model on a limited set of cluster structures have demonstrated the dominance of cyclic hexamers in liquid methanol. In this study, we examined the aforementioned question by integrating our implementation of QCE with a molecular-dynamics-based structural searching scheme. QCE simulations were performed using a database comprising extensively searched stable conformers of (MeOH)n for n = 2–14, which were optimized by B3LYP/6-31+G(d,p) with and without the dispersion correction. Our analysis indicated that an octamer structure can contribute significantly to cluster probability. By reoptimizing selected conformers with high probability at the MP2 level, we found that the aforementioned octamer became the dominant species due to favorable vibrational free energy, which was attributed to modes of intermolecular vibration.
関連文献
Structural insights into the diverse prenylating capabilities of DMATS prenyltransferases
Evan T. Miller, Oleg V. Tsodikov, Sylvie Garneau-Tsodikova
DOI: 10.1039/D3NP00036B
Enhancing photocatalytic CO2 reduction to formate through one-pot self-assembly of a semiartificial cell
Yixin Hong, Jianyu Han, Zhi Wang, Xiaofei Gu, Tianyi Huang, Yafeng Wu, Songqin Liu
DOI: 10.1039/D3TA04556K
Crystal structure, magnetic properties and theoretical study of a bithiazolebis(oxamate)-containing [Ni II3] helicate
Lucas H. G. Kalinke, Mariany S. Silva, Ana K. Valdo, Felipe T. Martins, Nicolás Moliner, Miguel Julve, Francesc Lloret, Joan Cano, Danielle Cangussu
DOI: 10.1039/D3NJ04701F
Ligand-modified eggshells for rapid naked-eye detection and removal of trace level Ni2+ ions
P. Rosaiah, S. Vadivel, Kalaivani Dayanidhi, Mohammad Rezaul Karim, Ibrahim A. Alnaser, Sambasivam Sangaraju, M. Dhananjaya, Sang Woo Joo
DOI: 10.1039/D3NJ05321K
One-pot, efficient synthesis of fused quinoline analogues via room temperature C(sp3)–N cleavage/aromatization reaction
Subramaniyan Prasanna Kumari, Subbiah Thamotharan, Subramaniapillai Selva Ganesan
DOI: 10.1039/D3NJ05462D
Remarkable thermoelectric efficiency of cubic antiperovskites Rb3X(Se & Te)I with strong anharmonicity
Shuming Zeng, Qian Shen, Lina Guo, Yinchang Zhao, Hao Huang, Yusong Tu
DOI: 10.1039/D3TA04338J
A low cost Zn2+/I− redox active electrolyte for a high energy and long cycle-life zinc hybrid battery–capacitor
Balamurugan Selvaraj, Balaji Sambandam, Sungjin Kim, Vinod Mathew, Sehong Seo, Moonsu Song, Jaekook Kim
DOI: 10.1039/D3TA03912A
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
掲載誌
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.












![[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure [(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure](https://static.chemtradehub.com/structs/509/50918-26-8-4ce8.webp)
