The hydrogen bond strength of the phenol–phenolate anionic complex: a computational and photoelectron spectroscopic study
Literature Information
Allyson M. Buytendyk, Jacob D. Graham, Kim D. Collins, Kit H. Bowen, Chia-Hua Wu, Judy I. Wu
The phenol–phenolate anionic complex was studied in vacuo by negative ion photoelectron spectroscopy using 193 nm photons and by density functional theory (DFT) computations at the ωB97XD/6-311+G(2d,p) level. We characterize the phenol–phenolate anionic complex as a proton-coupled phenolate pair, i.e., as a low-barrier hydrogen bond system. Since the phenol–phenolate anionic complex was studied in the gas phase, its measured hydrogen bond strength is its maximal ionic hydrogen bond strength. The D(PhO−⋯HOPh) interaction energy (26–30 kcal mol−1), i.e., the hydrogen bond strength in the PhO−⋯HOPh complex, is quite substantial. Block-localized wavefunction (BLW) computations reveal that hydrogen bonded phenol rings exhibit increased ring π-electron delocalization energies compared to the free phenol monomer. This additional stabilization may explain the stronger than expected proton donating ability of phenol.
Related Literature
Polycyclic aromatic hydrocarbon growth in a benzene discharge explored by IR-UV action spectroscopy
Daniël B. Rap, Sandra Brünken, Anouk M. Rijs
DOI: 10.1039/D2CP01631A
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
Daniel R. Nascimento, Niranjan Govind
DOI: 10.1039/D2CP01132H
Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers
Nghia Nguyen Thi Minh, Carolin König
DOI: 10.1039/D2CP01486F
Introduction to the themed collection on photopolymer science dedicated to Ewa Andrezejewska
Kurt Dietliker, Robert Liska, Marco Sangermano
DOI: 10.1039/D2PY90020C
Adiabatic models for the quantum dynamics of surface scattering with lattice effects
Qingyong Meng, Jianxing Ma, Xingyu Zhang
DOI: 10.1039/D2CP01560A
Three-centre two-electron bonds from the quantum interference perspective‡
David Wilian Oliveira de Sousa, Marco Antonio Chaer Nascimento
DOI: 10.1039/D2CP00841F
Multi-stimuli-responsive bottlebrush-colloid Janus nanoparticles toward emulsion interfacial manipulation and catalysis
Zhangyan Chen
DOI: 10.1039/D1PY01606G
Heat managing organic materials: phase change materials with high thermal conductivity and shape stability
Hyeyoon Ko, Dong-Gue Kang, Minwoo Rim, Jahyeon Koo, Seok-In Lim, Eunji Jang, Dongmin Yu, Myong-Jae Yoo, Namil Kim, Kwang-Un Jeong
DOI: 10.1039/D1PY01318A
Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach
Etienne Paul Hessou, Hubert Monnier, Marie-Antoinette Dziurla, Abdellatif Hasnaoui, Guillaume Maurin
DOI: 10.1039/D2CP00553K
Polarizable molecular dynamics simulations on the conductivity of pure 1-methylimidazolium acetate systems
Christian Schröder
DOI: 10.1039/D2CP01501C
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
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.











![methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure](https://static.chemtradehub.com/structs/119/1190315-60-6-9d9a.webp)

![2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure 2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure](https://static.chemtradehub.com/structs/527/52788-79-1-71c1.webp)
![L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure](https://static.chemtradehub.com/structs/159/159322-59-5-c046.webp)