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.
2012
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.
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.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
