A Density Functional Theory Study of 4-OH Aldehydes †
Abstract
:1. Introduction
2. Materials and Methods
Computationals Details
3. Results and Discussion
3.1. Optimized Structural Parameters
3.2. Electronic Properties
3.3. Molecular Electrostatic Potential Surface
3.4. Global Reactivity Descriptors
3.5. Nonlinear Optical Properties
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Bond Length (°A) | Bond Angle (°) | Dihedral Angle (°) | |||
---|---|---|---|---|---|
B3LYP | B3LYP | B3LYP | |||
C(1,2) | 1.3843 | A(2,1,6) | 120.6882 | D(6,1,2,3) | −0.0001 |
R(1,6) | 1.4065 | A(2,1,10) | 121.0305 | D(6,1,2,11) | −180.0001 |
R(1,10) | 1.0853 | A(6,1,10) | 118.2813 | D(10,1,2,3) | 180.0 |
R(2,3) | 1.405 | A(1,2,3) | 119.5664 | D(10,1,2,11) | 0.0 |
R(2,11) | 1.0847 | A(1,2,11) | 121.745 | D(2,1,6,5) | 0.0001 |
R(3,4) | 1.4015 | A(3,2,11) | 118.6886 | D(2,1,6,7) | 180.0001 |
R(3,8) | 1.3593 | A(2,3,4) | 120.3802 | D(10,1,6,5) | 180.0 |
R(4,5) | 1.3905 | A(2,3,8) | 117.0398 | D(10,1,6,7) | 0.0 |
R(4,12) | 1.0877 | A(4,3,8) | 122.58 | D(1,2,3,4) | 0.0 |
R(5,6) | 1.4006 | A(3,4,5) | 119.4648 | D(1,2,3,8) | 180.0 |
R(5,13) | 1.0875 | A(3,4,12) | 119.98 | D(11,2,3,4) | 180.0001 |
R(6,7) | 1.473 | A(5,4,12) | 120.5553 | D(11,2,3,8) | 0.0001 |
R(7,9) | 1.218 | A(4,5,6) | 120.7194 | D(2,3,4,5) | 0.0 |
R(7,14) | 1.1137 | A(4,5,13) | 119.7292 | D(2,3,4,12) | 180.0 |
R(8,15) | 0.9667 | A(6,5,13) | 119.5514 | D(8,3,4,5) | −180.0 |
A(1,6,5) | 119.181 | D(8,3,4,12) | 0.0 | ||
A(1,6,7) | 120.5982 | D(2,3,8,15) | 179.9998 | ||
A(5,6,7) | 120.2208 | D(4,3,8,15) | −0.0002 | ||
A(6,7,9) | 124.8792 | D(3,4,5,6) | 0.0 | ||
A(6,7,14) | 114.4237 | D(3,4,5,13) | −180.0 | ||
A(9,7,14) | 120.6971 | D(12,4,5,6) | 180.0 | ||
A(3,8,15) | 109.5344 | D(12,4,5,13) | 0.0 | ||
D(4,5,6,1) | 0.0 | ||||
D(4,5,6,7) | −180.0001 | ||||
D(13,5,6,1) | −180.0 | ||||
D(13,5,6,7) | 0.0 | ||||
D(1,6,7,9) | −0.0006 | ||||
D(1,6,7,14) | 180.001 | ||||
D(5,6,7,9) | −180.0006 | ||||
D(5,6,7,14) | 0.001 |
S. No. | Excitation | Energy (eV) | Wave Length (nm) | Oscillation Constant (f) |
---|---|---|---|---|
1. | HOMO-1-LUMO | 3.9179 eV | 316.45 nm | 0.0001 |
2. | HOMO-LUMO | 4.7408 eV | 261.52 nm | 0.4092 |
3. | HOMO-2 -> LUMO | 4.8340 eV | 256.48 nm | 0.0061 |
Compound Name | εH | εL | εL-εH | I | A | χ | η | μ | ω | δNmax |
---|---|---|---|---|---|---|---|---|---|---|
4-OH benzaldehyde | −6.46 | −1.45 | 5.01 | 6.46 | 1.45 | 3.955 | 2.505 | −3.955 | 3.09 | 1.57 |
Dipole Moment | Polarizability | Hyperpolarizability | |||
---|---|---|---|---|---|
µx | 3.7144 | αxx | 121.266 | βxxx | 702.65 |
µy | 2.8260 | αyy | −1.689 | βyyy | 108.85 |
µz | 0.0721 | αzz | 83.375 | βzzz | −50.65 |
µ | 4.6678 | αxy | 0.0024 | βxyy | 45.83 |
αxz | −0.0010 | βxxy | −0.834 | ||
αyz | 28.316 | βxxz | 0.632 | ||
α0 | 67.65 | βxzz | −0.266 | ||
βyzz | −1.483 | ||||
βyyz | 0.965 | ||||
βxyz | −0.0004 | ||||
β0 | 757.35 |
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Khanam, H.; Singh, R.; Pandey, J. A Density Functional Theory Study of 4-OH Aldehydes. Chem. Proc. 2023, 14, 90. https://doi.org/10.3390/ecsoc-27-16076
Khanam H, Singh R, Pandey J. A Density Functional Theory Study of 4-OH Aldehydes. Chemistry Proceedings. 2023; 14(1):90. https://doi.org/10.3390/ecsoc-27-16076
Chicago/Turabian StyleKhanam, Huda, Ruchi Singh, and Jyoti Pandey. 2023. "A Density Functional Theory Study of 4-OH Aldehydes" Chemistry Proceedings 14, no. 1: 90. https://doi.org/10.3390/ecsoc-27-16076