A Theoretical Study of One- and Two-Photon Activity of D-Luciferin
Abstract
:1. Introduction
2. Computational Details
3. Results
3.1. Geometry of the Studied System
3.2. One-Photon Absorption
3.3. Two-Photon Absorption
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Dihedral Angle | Gas | CH | CHOH | CHCH |
---|---|---|---|---|
S-C-C-N | 158.34 | 158.67 | 158.33 | 158.70 |
S-C-C-S | −21.83 | −21.54 | −22.28 | −21.52 |
N-C-C-N | −21.31 | −20.95 | −21.48 | −20.92 |
Bond Length | Gas | CH | CHOH | CHCH |
---|---|---|---|---|
C-O | 1.359 | 1.354 | 1.346 | 1.353 |
C-O | 1.198 | 1.200 | 1.205 | 1.201 |
C-O | 1.366 | 1.365 | 1.363 | 1.365 |
C-S | 1.834 | 1.835 | 1.829 | 1.834 |
C-S | 1.851 | 1.848 | 1.842 | 1.848 |
C-N | 1.284 | 1.285 | 1.288 | 1.285 |
C-N | 1.265 | 1.266 | 1.269 | 1.267 |
C-C | 1.467 | 1.467 | 1.467 | 1.467 |
C-C | 1.534 | 1.534 | 1.54 | 1.534 |
Excited State | Solvent | Excitation Energy (eV) | Oscillator Strength (a.u.) | Transition Moment | Λ | Orbital Contributions | |||
---|---|---|---|---|---|---|---|---|---|
X | Y | Z | Total | ||||||
1 | Gas | 3.85 | 0.247 | −1.618 | −0.209 | −0.119 | 1.636 | 0.674 | H-L |
CHOH | 3.73 | 0.439 | −2.191 | −0.434 | −0.102 | 2.236 | 0.686 | H-L | |
CHCH | 3.77 | 0.447 | −2.200 | −0.414 | −0.110 | 2.241 | 0.698 | H-L | |
CH | 3.78 | 0.431 | 2.157 | 0.398 | 0.110 | 2.916 | 0.699 | H-L | |
2 | Gas | 3.93 | 0.112 | 1.072 | 0.479 | −0.057 | 1.175 | 0.530 | H-1-L |
CHOH | 3.92 | 0.017 | 0.345 | 0.366 | −0.117 | 0.517 | 0.501 | H-1-L | |
CHCH | 3.91 | 0.030 | −0.518 | −0.413 | 0.106 | 0.672 | 0.501 | H-1-L | |
CH | 3.91 | 0.031 | −0.566 | −0.420 | 0.102 | 0.712 | 0.501 | H-1-L |
Solvents | Excited States | ( a.u.) | ||||||
---|---|---|---|---|---|---|---|---|
Gas | 1 | 96.3 | 2.1 | 0.9 | 27.1 | 1.6 | −0.3 | 6.27 |
2 | −112.3 | 10.0 | 0.5 | −1.0 | −8.7 | −4.1 | 7.23 | |
CHOH | 1 | 176.6 | −2.8 | 0.7 | 31.4 | 7.1 | 1.9 | 19.41 |
2 | −74.2 | 12.1 | 1.0 | 13.7 | −9.5 | −4.6 | 3.24 | |
CHCH | 1 | 173.2 | −1.8 | 0.8 | 33.8 | 6.4 | 1.6 | 18.87 |
2 | 91.0 | −13.0 | −1.0 | −11.3 | 10.1 | 4.9 | 4.77 | |
CH | 1 | −166.0 | 1.5 | −0.8 | −33.1 | −5.9 | −1.4 | 17.40 |
2 | 93.3 | −12.7 | −0.9 | −10.1 | 9.9 | 4.8 | 4.98 |
Solvents | Excited | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
States | ||||||||||||
Gas | 1 | 0.95 | 5.26 | −4.07 | 2.13 | 6.27 | 160.97 | 14.92 | 161.97 | 22.92 | 175.02 | 37.23 |
2 | 11.80 | 1.05 | −6.49 | 6.42 | 7.23 | 5.07 | 170.39 | 161.97 | 23.00 | 27.02 | 165.17 | |
CHOH | 1 | 24.30 | 0.11 | −2.88 | 21.5 | 19.41 | 172.28 | 42.39 | 141.53 | 3.77 | 174.83 | 45.94 |
2 | 3.92 | 1.16 | −3.68 | 1.39 | 3.24 | 5.26 | 149.65 | 141.53 | 12.02 | 9.21 | 137.70 | |
CHCH | 1 | 21.0 | 0.49 | −5.94 | 15.60 | 18.87 | 172.71 | 32.13 | 149.73 | 3.82 | 176.18 | 37.26 |
2 | 8.24 | 2.01 | −7.41 | 2.84 | 4.77 | 3.74 | 159.52 | 149.73 | 11.71 | 10.77 | 147.95 | |
CH | 1 | 18.3 | 0.66 | −6.50 | 12.50 | 17.40 | 172.58 | 29.62 | 151.76 | 5.98 | 176.38 | 35.38 |
2 | 9.12 | 2.14 | −8.12 | 3.14 | 4.98 | 3.54 | 161.91 | 151.76 | 11.79 | 11.17 | 150.3 |
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Chattopadhyaya, M.; Alam, M.M. A Theoretical Study of One- and Two-Photon Activity of D-Luciferin. Computation 2016, 4, 43. https://doi.org/10.3390/computation4040043
Chattopadhyaya M, Alam MM. A Theoretical Study of One- and Two-Photon Activity of D-Luciferin. Computation. 2016; 4(4):43. https://doi.org/10.3390/computation4040043
Chicago/Turabian StyleChattopadhyaya, Mausumi, and Md. Mehboob Alam. 2016. "A Theoretical Study of One- and Two-Photon Activity of D-Luciferin" Computation 4, no. 4: 43. https://doi.org/10.3390/computation4040043