Solvent-assisted conformational isomerization and the conformationally-pure REMPI spectrum of 3-aminophenol
文献信息
Woon Yong Sohn, Minho Kim, Sang-Su Kim, Young Dong Park, Hyuk Kang
3-Aminophenol (3AP) has two conformers, cis and trans, depending on the orientation of the OH group relative to the NH2 group. While both conformers are found in the jet-cooled spectra of 3AP, only the trans isomer was found in the REMPI spectrum of the 3AP(NH3)1 cluster. It was suggested that the cis conformer of the cluster isomerizes to the more stable trans conformer in the ground state during supersonic expansion. Solvent-assisted conformational isomerization (SACI) is believed to drive the population into the more stable trans isomer. SACI also occurs for the 3AP monomer, reducing 50% of the cis/trans ratio when the ammonia concentration in the expansion is higher than 0.1%. Depending on the expansion condition, the cis conformer can be completely depleted. When other solvents were introduced in the expansion, SACI occurred with only certain solvents whose binding energy is higher than the isomerization barrier. SACI can be used as a means to prepare the most stable conformer of gas phase biomolecules.
期刊推荐

Russian Chemical Reviews

Journal of Medicinal Chemistry

Organic Preparations and Procedures International

Planta Medica

Israel Journal of Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Nature

Journal of Catalysis

Journal of Heterocyclic Chemistry

European Journal of Wood and Wood Products
相关文献
Formation of fluorescent polydopamine dots from hydroxyl radical-induced degradation of polydopamine nanoparticles
Jia-Hui Lin, Cheng-Ju Yu, Ya-Chun Yang
DOI: 10.1039/C5CP00932D
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
Thomas Spura, Hossam Elgabarty
DOI: 10.1039/C4CP05192K
Structural differences between the active sites of the Ni-A and Ni-B states of the [NiFe] hydrogenase: an approach by quantum chemistry and single crystal ENDOR spectroscopy
Jessica L. Barilone, Hideaki Ogata, Wolfgang Lubitz, Maurice van Gastel
DOI: 10.1039/C5CP01322D
Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates
Dorothea Golze, Jürg Hutter, Marcella Iannuzzi
DOI: 10.1039/C4CP04638B
Crystallographic dependence of photocatalytic activity of WO3 thin films prepared by molecular beam epitaxy
Tamas Varga, Pengfei Yan, Zhiguo Wang, Chongmin Wang, Scott A. Chambers, Yingge Du
DOI: 10.1039/C5CP01344E
Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II
Sandro Jurinovich, Lucas Viani, Ingrid G. Prandi, Thomas Renger, Benedetta Mennucci
DOI: 10.1039/C4CP05647G
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Adam Kubas, Fruzsina Gajdos, Harald Oberhofer, Jochen Blumberger
DOI: 10.1039/C4CP04749D
Low-temperature VUV photoluminescence and thermoluminescence of UV excited afterglow phosphor Sr3AlxSi1−xO5:Ce3+,Ln3+ (Ln = Er, Nd, Sm, Dy and Tm)
Hongde Luo, Adrie J. J. Bos, Anna Dobrowolska, Pieter Dorenbos
DOI: 10.1039/C5CP01710F
The role of the shape resonance state in low energy electron induced single strand break in 2′-deoxycytidine-5′-monophosphate
Renjith Bhaskaran, Manabendra Sarma
DOI: 10.1039/C5CP00126A
Molecular diffusion and dc conductivity perfectly correlated with molecular rotational dynamics in a plastic crystalline electrolyte
M. Zachariah, M. Romanini, P. Tripathi, J. Ll. Tamarit, R. Macovez
DOI: 10.1039/C5CP02345A
您可能还喜欢
N-2,2-丙烯基-2-丙烯酰胺(CAS号:2555-13-7)通常如何合成?
N-2,2-丙烯基-2-丙烯酰胺通常通过丙烯酰胺与丙烯基卤化物的缩合反应合成。该反应通常在温和的条件下进行,使用适量的碱如吡啶作为催化剂。反应的选择性良好,产率...
什么是1,2-二碘四氟代乙烷(CAS号:354-65-4)?
1,2-二碘四氟代乙烷是一种有机化合物,化学式为C2F4I2,CAS号为354-65-4。它是一种无色透明液体,具有特殊的化学性质和物理性质,包括高沸点、低挥发...
3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈(CAS号:1000341-71-8)适用哪些法规指南?
根据GHS(全球化学品统一分类和标签制度),3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈被归类为第2类易燃液体。在欧盟,该化合物需要符合REACH法规的要求,...
1-氯甲基萘磺酸(CAS号:87491-79-0)安全吗?
1-氯甲基萘磺酸在使用时需要谨慎,因为它具有一定的刺激性和腐蚀性。操作时应佩戴适当的防护装备,如防化服、手套、护目镜等,避免直接接触皮肤和吸入其蒸汽。
二氯(二环戊二烯)铂(CAS号:12083-92-0)的主要用途是什么?
该化合物主要用于催化剂领域,特别是在有机合成中的催化氧化反应以及作为某些药物合成的中间体。此外,它还被研究用于纳米材料的制备。
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈(CAS号:798574-82-0)安全吗?
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈在处理时需要谨慎,因其含有溴和氯等强卤素,可能具有一定的刺激性和腐蚀性。使用时应佩戴适当的个人防护装备,避免皮肤...
(R)-1-((R)-2-(2’-二环己基膦苯基)三戊铁基]乙基(双-3,5-三氟甲基苯基)膦(CAS号:494227-32-6)的主要用途是什么?
该化合物主要用于有机合成领域,特别是作为催化剂或配体,在有机合成反应中发挥重要作用。此外,它还可能应用于催化加氢反应、偶联反应等。
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline(CAS号:1480371-38-7)安全吗?
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline在正常使用条件下相对安全,但在操作时应穿戴适当...
在合成中是否有ETHYL 2-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYL)ACETATE(CAS号:1166829-70-4)的替代品?
可以考虑使用类似结构的化合物作为替代品,如2-(4-环戊基环己烯基)乙酸酯,这种化合物在结构上相似,可能在某些合成路径中作为替代品。
如何处理含有3-(3-氨基丙基)丙酮缩甘油(CAS号:131606-42-3)的废料?
处理含有3-(3-氨基丙基)丙酮缩甘油的废料时,首先应确保遵守当地的环保法规。对于危险废物,应进行分类收集,然后送至专业的废物处理设施进行焚烧或安全填埋。在处理...
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.




