Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models

Natalia V. Karimova; Man Luo; Vicki H. Grassian; R. Benny Gerber

doi:10.1039/c9cp06728k

Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06728k ◽

2020 ◽

Vol 22 (9) ◽

pp. 5046-5056 ◽

Cited By ~ 1

Author(s):

Natalia V. Karimova ◽

Man Luo ◽

Vicki H. Grassian ◽

R. Benny Gerber

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

Benzoic Acid ◽

Absorption Spectra ◽

Aqueous Media ◽

Small Cluster ◽

Cluster Models ◽

Microscopic Interpretation

The microscopic interpretation of the electronic structure and absorption spectra of BA in aqueous media through calculations restricted to small cluster models.

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Absorption Spectra and the Electronic Structure of Gallic Acid in Water at Different pH: Experimental Data and Theoretical Cluster Models

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c07333 ◽

2022 ◽

Author(s):

Natalia V. Karimova ◽

Man Luo ◽

Izaac Sit ◽

Vicki H. Grassian ◽

R. Benny Gerber

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

Gallic Acid ◽

Absorption Spectra ◽

Cluster Models

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Small Cluster Models of the Surface Electronic Structure and Bonding Properties of Titanium Carbide, Vanadium Carbide, and Titanium Nitride

ChemInform ◽

10.1002/chin.200404003 ◽

2004 ◽

Vol 35 (4) ◽

Author(s):

Stephen V. Didziulis ◽

Kristine D. Butcher ◽

Scott S. Perry

Keyword(s):

Electronic Structure ◽

Titanium Carbide ◽

Titanium Nitride ◽

Vanadium Carbide ◽

Small Cluster ◽

Cluster Models ◽

Surface Electronic Structure ◽

Bonding Properties ◽

Structure And Bonding

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Small Cluster Models of the Surface Electronic Structure and Bonding Properties of Titanium Carbide, Vanadium Carbide, and Titanium Nitride

Inorganic Chemistry ◽

10.1021/ic030140k ◽

2003 ◽

Vol 42 (24) ◽

pp. 7766-7781 ◽

Cited By ~ 48

Author(s):

Stephen V. Didziulis ◽

Kristine D. Butcher ◽

Scott S. Perry

Keyword(s):

Electronic Structure ◽

Titanium Carbide ◽

Titanium Nitride ◽

Vanadium Carbide ◽

Small Cluster ◽

Cluster Models ◽

Surface Electronic Structure ◽

Bonding Properties ◽

Structure And Bonding

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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Green Methodology Development for the Surfactant Assisted Williamson Synthesis of 4-Benzyloxy Benzoic Acid (Ether) in Aqueous Media

Tenside Surfactants Detergents ◽

10.3139/113.110676 ◽

2020 ◽

Vol 57 (2) ◽

pp. 115-121 ◽

Cited By ~ 1

Author(s):

Sangita Mandal ◽

Satyajit Biswas ◽

Monohar Hossain Mondal ◽

Bidyut Saha

Keyword(s):

Benzoic Acid ◽

Aqueous Media ◽

Methodology Development ◽

Green Methodology ◽

Surfactant Assisted

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Theoretical investigation of some specific features of the electronic structure and optical properties of Benzoic Acid 2-Amino-4,6-Dimethylpyrimidine (1:1) co-crystals

Optical Materials ◽

10.1016/j.optmat.2015.04.022 ◽

2015 ◽

Vol 46 ◽

pp. 216-222 ◽

Cited By ~ 4

Author(s):

A.H. Reshak

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Benzoic Acid ◽

Theoretical Investigation

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Ultraviolet absorption spectra of monomer and dimer of benzoic acid

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(62)90027-9 ◽

1962 ◽

Vol 8 (1-6) ◽

pp. 257-275 ◽

Cited By ~ 62

Author(s):

Haruo Hosoya ◽

Jiro Tanaka ◽

Saburo Nagakura

Keyword(s):

Benzoic Acid ◽

Absorption Spectra ◽

Ultraviolet Absorption

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Simulating Picosecond Iron K-Edge X-ray Absorption Spectra by ab Initio Methods To Study Photoinduced Changes in the Electronic Structure of Fe(II) Spin Crossover Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp2056333 ◽

2011 ◽

Vol 115 (39) ◽

pp. 10749-10761 ◽

Cited By ~ 23

Author(s):

Benjamin E. Van Kuiken ◽

Munira Khalil

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Absorption Spectra ◽

Spin Crossover ◽

Ab Initio Methods ◽

X Ray ◽

Spin Crossover Complexes ◽

Photoinduced Changes ◽

X Ray Absorption

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Electronic structure study of growth species adsorption and reaction on cluster models for the diamond surface using LDA method

Diamond and Related Materials ◽

10.1016/s0925-9635(03)00254-1 ◽

2003 ◽

Vol 12 (12) ◽

pp. 2169-2174 ◽

Cited By ~ 2

Author(s):

Xizhong An ◽

Guoquan Liu ◽

Fuzhong Wang ◽

Shengxin Liu

Keyword(s):

Electronic Structure ◽

Structure Study ◽

Cluster Models ◽

Diamond Surface

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DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.513-517.347 ◽

2014 ◽

Vol 513-517 ◽

pp. 347-350

Author(s):

Bo Wei Chen ◽

Ye Wei Xu ◽

Lin Zhang

Keyword(s):

Electronic Structure ◽

Electronic Properties ◽

Absorption Spectra ◽

Electronic Structures ◽

Semiconductor Materials ◽

Substitution Effects ◽

Density Functions ◽

Computational Results ◽

Good Accordance ◽

Perylene Bisimides

Perylene Bisimides Derivatives (PBIs) are typical semiconductor materials. The electronic structures of PBIs were successfully investigated by density functions theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the electronic structure and the variational UV-vis absorption spectra of PBIs were explained.

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