Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study: A theoretical (CBS-QB3, CBS-APNO and G3) study

Henry Curran; John M. Simmie

doi:10.1016/j.jct.2012.10.020

Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study: A theoretical (CBS-QB3, CBS-APNO and G3) study

Henry Curran
, John M. Simmie

University of Galway

Research output: Contribution to a Journal (Peer & Non Peer) › Article › peer-review

33 Citations (Scopus)

Abstract

The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels. (C) 2012 Elsevier Ltd. All rights reserved.

Original language	English (Ireland)
Pages (from-to)	117-128
Number of pages	12
Journal	JOURNAL OF CHEMICAL THERMODYNAMICS
Volume	58
DOIs	https://doi.org/10.1016/j.jct.2012.10.020
Publication status	Published - 1 Mar 2013

Keywords

Biofuels
Biomass conversion
Enthalpies of formation
Entropies
High-level model chemistries
Specific heats at constant pressure

Authors (Note for portal: view the doc link for the full list of authors)

Authors
Simmie, JM,Somers, KP,Metcalfe, WK,Curran, HJ

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.jct.2012.10.020

Cite this

@article{c2e4893beb1c4b17ad34fad353b785f7,

title = "Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study: A theoretical (CBS-QB3, CBS-APNO and G3) study",

abstract = "The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels. (C) 2012 Elsevier Ltd. All rights reserved.",

keywords = "Biofuels, Biomass conversion, Enthalpies of formation, Entropies, High-level model chemistries, Specific heats at constant pressure",

author = "Henry Curran and Simmie, \{John M.\}",

year = "2013",

month = mar,

day = "1",

doi = "10.1016/j.jct.2012.10.020",

language = "English (Ireland)",

volume = "58",

pages = "117--128",

journal = "JOURNAL OF CHEMICAL THERMODYNAMICS",

}

TY - JOUR

T1 - Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study

T2 - A theoretical (CBS-QB3, CBS-APNO and G3) study

AU - Curran, Henry

AU - Simmie, John M.

PY - 2013/3/1

Y1 - 2013/3/1

N2 - The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels. (C) 2012 Elsevier Ltd. All rights reserved.

AB - The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels. (C) 2012 Elsevier Ltd. All rights reserved.

KW - Biofuels

KW - Biomass conversion

KW - Enthalpies of formation

KW - Entropies

KW - High-level model chemistries

KW - Specific heats at constant pressure

UR - https://www.scopus.com/pages/publications/84870666585

U2 - 10.1016/j.jct.2012.10.020

DO - 10.1016/j.jct.2012.10.020

M3 - Article

VL - 58

SP - 117

EP - 128

JO - JOURNAL OF CHEMICAL THERMODYNAMICS

JF - JOURNAL OF CHEMICAL THERMODYNAMICS

ER -

Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study: A theoretical (CBS-QB3, CBS-APNO and G3) study

Abstract

Keywords

Authors (Note for portal: view the doc link for the full list of authors)

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this