1.
Camilo Jr, A; dos Santos, RPB; Coluci, VR; Galvao, DS
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene Journal Article
In: Molecular Simulation, vol. 38, no. 1, pp. 1–7, 2012.
@article{camilo2012comparative,
title = {Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene},
author = {Camilo Jr, A and dos Santos, RPB and Coluci, VR and Galvao, DS},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2011.597392#.VLZyQ4rF-2o},
year = {2012},
date = {2012-01-01},
journal = {Molecular Simulation},
volume = {38},
number = {1},
pages = {1--7},
publisher = {Taylor & Francis Group},
abstract = {In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.
2.
Vendrame, R; Coluci, Vitor Rafael; Galvao, Douglas Soares
Comparative parametric method 5 (PM5) study of trans-stilbene Journal Article
In: Journal of Molecular Structure: THEOCHEM, vol. 686, no. 1, pp. 103–108, 2004.
@article{vendrame2004comparative,
title = {Comparative parametric method 5 (PM5) study of trans-stilbene},
author = {Vendrame, R and Coluci, Vitor Rafael and Galvao, Douglas Soares},
url = {http://www.sciencedirect.com/science/article/pii/S0166128004005998},
year = {2004},
date = {2004-01-01},
journal = {Journal of Molecular Structure: THEOCHEM},
volume = {686},
number = {1},
pages = {103--108},
publisher = {Elsevier},
abstract = {In this work we report a comparative Austin method 1 (AM1), parametric method 3 (PM3), and parametric method 5 (PM5) studies for trans-stilbene in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM5 method. PM5 and AM1 predict a non-planar ground and singlet states for trans-stilbene, while PM3 predicts planar ones, which is in agreement with the available experimental data. In general the PM3 and PM5 bond lengths are superior to AM1 while AM1 bond angles are superior to PM3 and PM5 when compared with available experimental data. The PM5 underestimates the cis–trans isomerization energy and and it is not a quite reliable method for the calculation of relative IP values. The presumed PM5 superior performance against AM1 and PM3 was not observed for the stilbene structures.
},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this work we report a comparative Austin method 1 (AM1), parametric method 3 (PM3), and parametric method 5 (PM5) studies for trans-stilbene in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM5 method. PM5 and AM1 predict a non-planar ground and singlet states for trans-stilbene, while PM3 predicts planar ones, which is in agreement with the available experimental data. In general the PM3 and PM5 bond lengths are superior to AM1 while AM1 bond angles are superior to PM3 and PM5 when compared with available experimental data. The PM5 underestimates the cis–trans isomerization energy and and it is not a quite reliable method for the calculation of relative IP values. The presumed PM5 superior performance against AM1 and PM3 was not observed for the stilbene structures.
2012
2.
Camilo Jr, A; dos Santos, RPB; Coluci, VR; Galvao, DS
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene Journal Article
In: Molecular Simulation, vol. 38, no. 1, pp. 1–7, 2012.
Abstract | Links | BibTeX | Tags: AM1, MOPAC, PM3, PM6, PPV, RM1, Stilbene
@article{camilo2012comparative,
title = {Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene},
author = {Camilo Jr, A and dos Santos, RPB and Coluci, VR and Galvao, DS},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2011.597392#.VLZyQ4rF-2o},
year = {2012},
date = {2012-01-01},
journal = {Molecular Simulation},
volume = {38},
number = {1},
pages = {1--7},
publisher = {Taylor & Francis Group},
abstract = {In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.},
keywords = {AM1, MOPAC, PM3, PM6, PPV, RM1, Stilbene},
pubstate = {published},
tppubtype = {article}
}
In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.
2004
1.
Vendrame, R; Coluci, Vitor Rafael; Galvao, Douglas Soares
Comparative parametric method 5 (PM5) study of trans-stilbene Journal Article
In: Journal of Molecular Structure: THEOCHEM, vol. 686, no. 1, pp. 103–108, 2004.
Abstract | Links | BibTeX | Tags: Electronic Structure, MOPAC, PM3, PM5, Stilbene
@article{vendrame2004comparative,
title = {Comparative parametric method 5 (PM5) study of trans-stilbene},
author = {Vendrame, R and Coluci, Vitor Rafael and Galvao, Douglas Soares},
url = {http://www.sciencedirect.com/science/article/pii/S0166128004005998},
year = {2004},
date = {2004-01-01},
journal = {Journal of Molecular Structure: THEOCHEM},
volume = {686},
number = {1},
pages = {103--108},
publisher = {Elsevier},
abstract = {In this work we report a comparative Austin method 1 (AM1), parametric method 3 (PM3), and parametric method 5 (PM5) studies for trans-stilbene in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM5 method. PM5 and AM1 predict a non-planar ground and singlet states for trans-stilbene, while PM3 predicts planar ones, which is in agreement with the available experimental data. In general the PM3 and PM5 bond lengths are superior to AM1 while AM1 bond angles are superior to PM3 and PM5 when compared with available experimental data. The PM5 underestimates the cis–trans isomerization energy and and it is not a quite reliable method for the calculation of relative IP values. The presumed PM5 superior performance against AM1 and PM3 was not observed for the stilbene structures.
},
keywords = {Electronic Structure, MOPAC, PM3, PM5, Stilbene},
pubstate = {published},
tppubtype = {article}
}
In this work we report a comparative Austin method 1 (AM1), parametric method 3 (PM3), and parametric method 5 (PM5) studies for trans-stilbene in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM5 method. PM5 and AM1 predict a non-planar ground and singlet states for trans-stilbene, while PM3 predicts planar ones, which is in agreement with the available experimental data. In general the PM3 and PM5 bond lengths are superior to AM1 while AM1 bond angles are superior to PM3 and PM5 when compared with available experimental data. The PM5 underestimates the cis–trans isomerization energy and and it is not a quite reliable method for the calculation of relative IP values. The presumed PM5 superior performance against AM1 and PM3 was not observed for the stilbene structures.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
