Key publications
Shaw AM, Batten R, Jones G, O'Reilly JP (2005). pH Dependence of the Crystal Violet Adsorption Isotherm at the Silica-Water Interface. The Journal of Physical Chemistry B, 109(30), 14475-14480.
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S center dot center dot center dot H-C hydrogen bond.
JOURNAL OF CHEMICAL PHYSICS,
119(15), 7903-7912.
Author URL.
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond.
Journal of Chemical Physics,
119(15), 7903-7912.
Abstract:
Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond
The determination of rotational and centrifugal distortion constants for eight isotopomers of a weakly bound complex of thiirane and ethyne was discussed. The nonlinearity of the hydrogen bond was attributed to a weak primary interaction S···H-C coupled with a secondary interaction involving the π bond of ethyne with the two equivalent H atoms of thiirane that were closest to it. The analysis also showed the comparison of the angular geometry of (CH 2 ) 2.
Abstract.
Austin SJ, Batten RC, Fowler PW, Redmond DB, Taylor R (1993). A prediction of the structure of C<inf>60</inf>H<inf>36</inf>.
Journal of the Chemical Society, Perkin Transactions 2(7), 1383-1386.
Abstract:
A prediction of the structure of C60H36
A proposed structure for C 60 H 36 incorporating four aromatic benzene rings has chiral T point group symmetry, involves less disruption of the parent fullerene skeleton, gives a better delocalisation energy, and is more closely compatible with experimental evidence than previous candidates; it is also analogous to the recently characterised C 36 H 36 'spheriphane' molecule.
Abstract.
Fowler PW, Batten RC, Manolopoulos DE (1991). Faraday communications. The higher fullerences: a candidate for the structure of C<inf>78</inf>.
Journal of the Chemical Society, Faraday Transactions,
87(18), 3103-3104.
Abstract:
Faraday communications. The higher fullerences: a candidate for the structure of C78
A systematic search reveals five C 78 fullerene cages with isolated pentagons, but only one with a closed electronic shell, as predicted by Fowler's leapfrog rule. The closed-shell isomer has D 3h symmetry and is the most likely candidate for the structure of C 78. Like C 70 , it corresponds to an expansion of the C 60 structure by insertion of an equatorial belt of hexagons.
Abstract.
FOWLER PW, BATTEN RC, MANOLOPOULOS DE (1991). THE HIGHER FULLERENES - a CANDIDATE FOR THE STRUCTURE OF C78. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 87(18), 3103-3104.
Publications by category
Journal articles
Shaw AM, Batten R, Jones G, O'Reilly JP (2005). pH Dependence of the Crystal Violet Adsorption Isotherm at the Silica-Water Interface. The Journal of Physical Chemistry B, 109(30), 14475-14480.
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S center dot center dot center dot H-C hydrogen bond.
JOURNAL OF CHEMICAL PHYSICS,
119(15), 7903-7912.
Author URL.
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond.
Journal of Chemical Physics,
119(15), 7903-7912.
Abstract:
Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond
The determination of rotational and centrifugal distortion constants for eight isotopomers of a weakly bound complex of thiirane and ethyne was discussed. The nonlinearity of the hydrogen bond was attributed to a weak primary interaction S···H-C coupled with a secondary interaction involving the π bond of ethyne with the two equivalent H atoms of thiirane that were closest to it. The analysis also showed the comparison of the angular geometry of (CH 2 ) 2.
Abstract.
Austin SJ, Batten RC, Fowler PW, Redmond DB, Taylor R (1993). A prediction of the structure of C<inf>60</inf>H<inf>36</inf>.
Journal of the Chemical Society, Perkin Transactions 2(7), 1383-1386.
Abstract:
A prediction of the structure of C60H36
A proposed structure for C 60 H 36 incorporating four aromatic benzene rings has chiral T point group symmetry, involves less disruption of the parent fullerene skeleton, gives a better delocalisation energy, and is more closely compatible with experimental evidence than previous candidates; it is also analogous to the recently characterised C 36 H 36 'spheriphane' molecule.
Abstract.
Fowler PW, Batten RC, Manolopoulos DE (1991). Faraday communications. The higher fullerences: a candidate for the structure of C<inf>78</inf>.
Journal of the Chemical Society, Faraday Transactions,
87(18), 3103-3104.
Abstract:
Faraday communications. The higher fullerences: a candidate for the structure of C78
A systematic search reveals five C 78 fullerene cages with isolated pentagons, but only one with a closed electronic shell, as predicted by Fowler's leapfrog rule. The closed-shell isomer has D 3h symmetry and is the most likely candidate for the structure of C 78. Like C 70 , it corresponds to an expansion of the C 60 structure by insertion of an equatorial belt of hexagons.
Abstract.
FOWLER PW, BATTEN RC, MANOLOPOULOS DE (1991). THE HIGHER FULLERENES - a CANDIDATE FOR THE STRUCTURE OF C78. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 87(18), 3103-3104.
Rego CA, Batten RC, Legon AC (1988). The properties of the hydrogen-bonded dimer (CH<inf>3</inf>)<inf>3</inf>N⋯HCN from an investigation of its rotational spectrum.
The Journal of Chemical Physics,
89(2), 696-702.
Abstract:
The properties of the hydrogen-bonded dimer (CH3)3N⋯HCN from an investigation of its rotational spectrum
The ground-state rotational spectra of the three symmetric-top isotopomers (CH 3 ) 3 14 N ⋯HC 14 N, (CH 3 ) 3 14 N⋯HC 15 N, and (CH 3 ) 3 14 N⋯DC 15 N of a hydrogen-bonded dimer formed from trimethylamine and hydrogen cyanide have been investigated by pulsed-nozzle, Fourier-transform microwave spectroscopy. The spectroscopic constants B 0 , D J , D JK , χ( 14 N 1 ), and χ( 14 N 2 ) have been determined from analyses of the spectra and for the isotopomer (CH 3 ) 3 14 N⋯HC 14 N take the values 1373.6236(2) MHz, 0.694(10) kHz, 98.52(2) kHz, - 5.061 (14) MHz, and - 4.533(16) MHz, respectively. The spectroscopic constants have in turn been interpreted with the aid of a model of the dimer to yield the following molecular properties for the species (CH 3 ) 3 14 N⋯HC 14 N: r(N⋯C) = 3.1035(6) Å, the subunit oscillation angles θ av = 13.4(2)°, and φ av = 9.1(4)° for the (CH 3 ) 3 N and HCN subunits, respectively, and the hydrogen bond stretching force constant k σ = 14.7(2) N m -1. The opportunity has been taken to determine a more accurate value χ 0 ( 14 N) = -5.5024(25) MHz for the 14 N-nuclear quadrupole coupling constant of free (CH 3 ) 3 14 N. The properties of the family of dimers R 3 N⋯HX, where R = CH 3 or H and X = CN or CCH, are compared. © 1988 American Institute of Physics.
Abstract.
Publications by year
2005
Shaw AM, Batten R, Jones G, O'Reilly JP (2005). pH Dependence of the Crystal Violet Adsorption Isotherm at the Silica-Water Interface. The Journal of Physical Chemistry B, 109(30), 14475-14480.
2003
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S center dot center dot center dot H-C hydrogen bond.
JOURNAL OF CHEMICAL PHYSICS,
119(15), 7903-7912.
Author URL.
Batten RC, Cole GC, Legon AC (2003). Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond.
Journal of Chemical Physics,
119(15), 7903-7912.
Abstract:
Rotational spectroscopy of a weak complex of thiirane and ethyne: the identification and properties of a highly nonlinear S⋯H-C hydrogen bond
The determination of rotational and centrifugal distortion constants for eight isotopomers of a weakly bound complex of thiirane and ethyne was discussed. The nonlinearity of the hydrogen bond was attributed to a weak primary interaction S···H-C coupled with a secondary interaction involving the π bond of ethyne with the two equivalent H atoms of thiirane that were closest to it. The analysis also showed the comparison of the angular geometry of (CH 2 ) 2.
Abstract.
1993
Austin SJ, Batten RC, Fowler PW, Redmond DB, Taylor R (1993). A prediction of the structure of C<inf>60</inf>H<inf>36</inf>.
Journal of the Chemical Society, Perkin Transactions 2(7), 1383-1386.
Abstract:
A prediction of the structure of C60H36
A proposed structure for C 60 H 36 incorporating four aromatic benzene rings has chiral T point group symmetry, involves less disruption of the parent fullerene skeleton, gives a better delocalisation energy, and is more closely compatible with experimental evidence than previous candidates; it is also analogous to the recently characterised C 36 H 36 'spheriphane' molecule.
Abstract.
1991
Fowler PW, Batten RC, Manolopoulos DE (1991). Faraday communications. The higher fullerences: a candidate for the structure of C<inf>78</inf>.
Journal of the Chemical Society, Faraday Transactions,
87(18), 3103-3104.
Abstract:
Faraday communications. The higher fullerences: a candidate for the structure of C78
A systematic search reveals five C 78 fullerene cages with isolated pentagons, but only one with a closed electronic shell, as predicted by Fowler's leapfrog rule. The closed-shell isomer has D 3h symmetry and is the most likely candidate for the structure of C 78. Like C 70 , it corresponds to an expansion of the C 60 structure by insertion of an equatorial belt of hexagons.
Abstract.
FOWLER PW, BATTEN RC, MANOLOPOULOS DE (1991). THE HIGHER FULLERENES - a CANDIDATE FOR THE STRUCTURE OF C78. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 87(18), 3103-3104.
1988
Rego CA, Batten RC, Legon AC (1988). The properties of the hydrogen-bonded dimer (CH<inf>3</inf>)<inf>3</inf>N⋯HCN from an investigation of its rotational spectrum.
The Journal of Chemical Physics,
89(2), 696-702.
Abstract:
The properties of the hydrogen-bonded dimer (CH3)3N⋯HCN from an investigation of its rotational spectrum
The ground-state rotational spectra of the three symmetric-top isotopomers (CH 3 ) 3 14 N ⋯HC 14 N, (CH 3 ) 3 14 N⋯HC 15 N, and (CH 3 ) 3 14 N⋯DC 15 N of a hydrogen-bonded dimer formed from trimethylamine and hydrogen cyanide have been investigated by pulsed-nozzle, Fourier-transform microwave spectroscopy. The spectroscopic constants B 0 , D J , D JK , χ( 14 N 1 ), and χ( 14 N 2 ) have been determined from analyses of the spectra and for the isotopomer (CH 3 ) 3 14 N⋯HC 14 N take the values 1373.6236(2) MHz, 0.694(10) kHz, 98.52(2) kHz, - 5.061 (14) MHz, and - 4.533(16) MHz, respectively. The spectroscopic constants have in turn been interpreted with the aid of a model of the dimer to yield the following molecular properties for the species (CH 3 ) 3 14 N⋯HC 14 N: r(N⋯C) = 3.1035(6) Å, the subunit oscillation angles θ av = 13.4(2)°, and φ av = 9.1(4)° for the (CH 3 ) 3 N and HCN subunits, respectively, and the hydrogen bond stretching force constant k σ = 14.7(2) N m -1. The opportunity has been taken to determine a more accurate value χ 0 ( 14 N) = -5.5024(25) MHz for the 14 N-nuclear quadrupole coupling constant of free (CH 3 ) 3 14 N. The properties of the family of dimers R 3 N⋯HX, where R = CH 3 or H and X = CN or CCH, are compared. © 1988 American Institute of Physics.
Abstract.