Go to:
Logótipo
Comuta visibilidade da coluna esquerda
Você está em: Start > Publications > View > Gas-phase molecular structure and energetics of UVB filter 4-methylbenzylidene camphor: A computational study
Publication

Publications

Gas-phase molecular structure and energetics of UVB filter 4-methylbenzylidene camphor: A computational study

Title
Gas-phase molecular structure and energetics of UVB filter 4-methylbenzylidene camphor: A computational study
Type
Article in International Scientific Journal
Year
2014
Authors
Paulo J O Ferreira
(Author)
Other
The person does not belong to the institution. The person does not belong to the institution. The person does not belong to the institution. Without AUTHENTICUS Without ORCID
Luis Pinto da Silva
(Author)
Other
The person does not belong to the institution. The person does not belong to the institution. The person does not belong to the institution. Without AUTHENTICUS Without ORCID
Margarida S Miranda
(Author)
Other
The person does not belong to the institution. The person does not belong to the institution. The person does not belong to the institution. Without AUTHENTICUS Without ORCID
Joaquim C G E Esteves da Silva
(Author)
FCUP
View Personal Page You do not have permissions to view the institutional email. Search for Participant Publications View Authenticus page Without ORCID
Journal
Vol. 1033
Pages: 67-73
ISSN: 2210-271X
Publisher: Elsevier
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-009-6VQ
Abstract (EN): 4-Methylbenzylidene camphor (4MBC) is an organic UV filter commonly used in sunscreens and many personal care products due to its ability to protect human skin against UVB solar radiation. 4MBC can exist as a (E)- or (Z)-isomer due to an exocyclic carbon-carbon double bond. In sunscreen formulations the (E) isomer predominates but under light exposure isomerization occurs from (E) to (Z). In this study we have performed density functional theory calculations with the B3LYP hybrid functional and two basis sets: 6-31G(d) and 6-311G(d,p) to obtain the gas-phase molecular structure and energetics of the (E)- and (Z)-isomers of 4MBC. For comparison and validation purposes this study has been extended to the parent molecule: camphor. To obtain more accurate energy values we have also used the G3(MP2)//B3LYP method. The standard molar enthalpy of formation of 4MBC in the gas-phase, at T = 298.15 K, was derived from these calculations using appropriately chosen reactions.
Language: English
Type (Professor's evaluation): Scientific
Contact: msmirand@fc.up.pt
No. of pages: 7
Documents
We could not find any documents associated to the publication.
Related Publications

Of the same authors

Structural, Energetic, and UV-Vis Spectral Analysis of UVA Filter 4-tert-Butyl-4 '-methoxydibenzoylmethane (2014)
Article in International Scientific Journal
Luis Pinto da Silva; Paulo J O Ferreira; Dario J R Duarte; Margarida S Miranda; Joaquim C G E Esteves da Silva
A theoretical study of the UV absorption of 4-methylbenzylidene camphor: from the UVB to the UVA region (2015)
Article in International Scientific Journal
Luis Pinto da Silva; Paulo J O Ferreira; Margarida S Miranda; Joaquim C G E Esteves da Silva
A computational study of the structure, aromaticity and enthalpy of formation of UVA filter 4-tert-butyl-4 '-methoxydibenzoylmethane (2014)
Article in International Scientific Journal
Paulo J O Ferreira; Luis Pinto da Silva; Dario J R Duarte; Margarida S Miranda; Joaquim C G E Esteves da Silva

Of the same journal

Theoretical analysis of the color tuning mechanism of oxyluciferin and 5-hydroxyoxyluciferin (2012)
Article in International Scientific Journal
Luis Pinto da Silva; Joaquim C G E Esteves da Silva
Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest (2011)
Article in International Scientific Journal
Pedro J Silva; Maria Joao Ramos
Development of firefly oxyluciferin derivatives as pH sensitive fluorescent Probes: A DFT/TDDFT study (2018)
Article in International Scientific Journal
Min, CG; Liu, QB; Leng, Y; Huang, SJ; Liu, CX; Yang, XK; Ren, AM; da Silva, LP
Aza-Diels-Alder addition of cyclopentadiene to propynyliminoglyoxylates (2013)
Article in International Scientific Journal
Filipe Teixeira; Andre Melo; Natalia N D S Cordeiro

See all (6)

Recommend this page Top
Copyright 1996-2025 © Faculdade de Direito da Universidade do Porto  I Terms and Conditions  I Acessibility  I Index A-Z
Page created on: 2025-07-10 at 11:33:36 | Privacy Policy | Personal Data Protection Policy | Whistleblowing