(H3N–BH3)4: the ammonia borane tetramer
文献情報
Doris Guerra, Jorge David, Albeiro Restrepo
For this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H3N–BH3)4, the isolated ammonia borane tetramer in gas phase, for which there are no experimental reports. The structure, belonging to the S4 point group, was found at the MP2/6-311++G(d,p) level of theory; the total energy was computed at the CCSD(T) level including BSSE correction, affording a binding energy of 40.1 kcal mol−1. The tetramer is stabilized by a network of dihydrogen bonds. We study the stabilizing interactions via QTAIM, obtaining eight N–Hδ+⋯δ−H–B bonding interactions characterized as hydrogen bonds by application of the Koch–Popelier rules; in addition, two highly controversial B–Hδ−⋯δ−H–B interactions are also predicted by a topological analysis of the electron density.
関連文献
Comparison of catalysis by haloalkane dehalogenases in aqueous solutions of deep eutectic and organic solvents
Radka Chaloupkova
DOI: 10.1039/C4GC00117F
A low temperature and solvent-free direct chemical synthesis of L10 FePt nanoparticles with size tailoring
X. C. Hu, E. Agostinelli, C. Ni, G. C. Hadjipanayis, A. Capobianchi
DOI: 10.1039/C3GC42186D
A mild and highly efficient laccase-mediator system for aerobic oxidation of alcohols
DOI: 10.1039/C3GC42124D
Lignin fate and characterization during ionic liquid biomass pretreatment for renewable chemicals and fuels production
Noppadon Sathitsuksanoh, Kevin M. Holtman, Daniel J. Yelle, Trevor Morgan, Vitalie Stavila, Jeffrey Pelton
DOI: 10.1039/C3GC42295J
Cascade synthesis of quinazolinones from 2-aminobenzonitriles and aryl bromides via palladium-catalyzed carbonylation reaction
Haoquan Li, Lin He, Helfried Neumann, Matthias Beller, Xiao-Feng Wu
DOI: 10.1039/C3GC42089B
Glycerol based solvents: synthesis, properties and applications
José I. García, Héctor García-Marín, Elísabet Pires
DOI: 10.1039/C3GC41857J
A highly efficient and recyclable ligand-free protocol for the Suzuki coupling reaction of potassium aryltrifluoroborates in water
Leifang Liu, Yan Dong, Nana Tang
DOI: 10.1039/C3GC42182A
Palladium-catalyzed synthesis of benzoxazoles by the cleavage reaction of carbon–carbon triple bonds with o-aminophenol
Ying Liang, Heng-Shan Wang, Ying-Ming Pan
DOI: 10.1039/C3GC42499E
Heterogeneous catalytic reaction of microcrystalline cellulose in hydrothermal microwave-assisted decomposition: effect of modified zeolite Beta
José González-Rivera, Ignacio R. Galindo-Esquivel, Massimo Onor, Emilia Bramanti, Iginio Longo, Carlo Ferrari
DOI: 10.1039/C3GC42207K
Modular multi-enzyme cascade process using highly stabilized enzyme microbeads
Ee Taek Hwang, Ji Hoon Kim, Byoung Chan Kim, Man Bock Gu
DOI: 10.1039/C3GC41737A
こちらもおすすめ
4-アミノフェノール酸ナトリウム水和物とは何ですか?
4-アミノフェノール酸ナトリウム水和物は、CAS番号206557-08-6の化合物で、4-アミノフェノールとナトリウムが結合した塩と水和物です。この化合物は、白...
Methyl 3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinateの代替品はありますか?
この化合物は特定の合成プロセスに使用される可能性がありますが、代替品として、他の类似的な化合物、例えばMethyl 3-methyl-N-{[(2-methyl...
4-Boc-2-哌嗪甲酸の市場動向や研究トレンドはどうですか?
4-Boc-2-哌嗪甲酸は、薬品開発や合成化学分野で広く使用されており、その需要は継続的に推移しています。特に、新薬開発における合成化学分野での需要が高まってい...
4,4'-二羟甲基联苯の物理化学的性質は何ですか?
4,4'-二羟甲基联苯のCAS番号は1667-12-5です。この化合物は白色の結晶粉末で、分子量は154.20です。水にわずかに溶けますが、アルコールや有機溶媒...
5-甲硫基戊腈はどの業界で使用されていますか?
5-甲硫基戊腈は医薬品産業で使用される可能性があります。また、ポリマー合成の触媒として、センサー製造の一部として、半導体製造のプロセス改善に使用される可能性があ...
CAS番号1311961-50-8の化合物はどのように合成されますか?
この化合物は、1-abieta-8,11,13-trien-19-イルと6'-メトキシシンコナナン-9-基を含有する窒素含有化合物から合成されます。一般的な合成...
6-ブロモベンジジミダゾール-2-カルビルデオキシドはどのように保存すればよいですか?
6-ブロモベンジジミダゾール-2-カルビルデオキシドは、避光・乾燥した容器(密閉容器)で-20℃~4℃の低温で保存してください。高温や直射日光、湿気は避けてくだ...
Boc-N-甲基氨甲环酸とは何ですか?
621-65-8のCAS番号を持つBoc-N-甲基氨甲环酸は、化学式C7H13NO5を有する化合物です。この化合物は白色の結晶性粉末で、吸湿性があります。
乙基三氟硼酸钾はどのように合成されますか?
乙基三氟硼酸钾は、トリフLUオール酸カリウムとエチルブロミドを反応させて合成されます。この反応は高い選択性と収率を持ち、触媒を用いることで効率的に進行します。
2-フロウロ-5-クロロ-4-アミノフェノールはどのように保存すればよいですか?
2-フロウロ-5-クロロ-4-アミノフェノールは、直射日光を避けて冷却された暗所で保存し、密閉容器に保管してください。温度は常温か低温が適しています。
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.










![2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraen-1-yloxy]-1,3-propanediol structure 2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraen-1-yloxy]-1,3-propanediol structure](https://static.chemtradehub.com/structs/222/222723-55-9-0348.webp)
![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://static.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)
![6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure](https://static.chemtradehub.com/structs/136/1369160-12-2-6524.webp)

![Methyl 3-({2'-[(E)-(hydroxyhydrazono)methyl]-4-biphenylyl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxylate structure Methyl 3-({2'-[(E)-(hydroxyhydrazono)methyl]-4-biphenylyl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxylate structure](https://static.chemtradehub.com/structs/149/1499167-72-4-034a.webp)