Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D<sub>3</sub>

Rangel, Norma L.; Williams, Kristen S.; Seminario, Jorge M.

doi:10.1021/jp811224h

Cited by 13 publications

(18 citation statements)

References 39 publications

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“…This has been exploited in a variety of systems. 2–6 Furthermore, the wavelength-dependent photochemistry plays a key role in the intrinsic regulation of epidermal vitamin D photosynthesis, 7 preventing vitamin D overproduction. The mechanism of this process is still under debate.…”

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confidence: 99%

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

Thompson

Tapavicza

2018

J. Phys. Chem. Lett.

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We present a method to predict wavelength-dependent product quantum yields (PQYs) for photochemical reactions and applied it to Z/E-isomerization and several ring-closing reactions of Z-2,5-dimethyl-1,3,5-hexatriene and truncated previtamin D. Using branching ratios from surface hopping molecular dynamics, individual trajectories are correlated with the absorption spectra of their initial structures. The wavelength-dependent PQYs are computed by dividing the average spectrum of the initial structures of the product-forming trajectories by the average spectrum of all initial structures. Accurate absorption spectra are calculated using the correlated ADC(2) method with an implicit solvent. Calculations reproduce the experimentally found trend of increasing six-ring formation and decreasing Z/E-isomerization on the red side of the spectrum. Over all seven reactions studied, the mean absolute error (MAE) between experimental and calculated PQYs (MAE) amounts to 8.1%, and the largest MAE is 18.6%. For four reactions, predicted values agree quantitatively with experiments within 5.6%.

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confidence: 99%

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

Thompson

Tapavicza

2018

J. Phys. Chem. Lett.

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“…Aside from its obvious biological importance, Pro is a model system for understanding how to optically control polyene chromophores, which has potential applications in nanoscience. 52 This reaction has been studied both experimentally [53][54][55][56][57][58][59][60][61][62] and theoretically. [63][64] Critical points on Pro potential energy surfaces are represented in Figure 1 (SA-3-CAS(6,4)/6-31G, see SI for details and validation of the electronic structure employed).…”

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confidence: 99%

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D₃

Snyder

Curchod

Martı́nez

2016

J. Phys. Chem. Lett.

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Excited-state molecular dynamics is essential to the study of photochemical reactions, which occur under nonequilibrium conditions. However, the computational cost of such simulations has often dictated compromises between accuracy and efficiency. The need for an accurate description of both the molecular electronic structure and nuclear dynamics has historically stymied the simulation of medium- to large-size molecular systems. Here, we show how to alleviate this problem by combining ab initio multiple spawning (AIMS) for the nuclear dynamics and GPU-accelerated state-averaged complete active space self-consistent field (SA-CASSCF) for the electronic structure. We demonstrate the new approach by first-principles SA-CASSCF/AIMS nonadiabatic dynamics simulation of photoinduced electrocyclic ring-opening in the 51-atom provitamin D3 molecule.

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“…En el caso de switches moleculares, se ha analizado la fotoconverción de la provitamina D3 a vitamina D3, por medio del cual un pequeño pulso de laser UV representa una alternativa para introducir señales a sistemas moleculares. La simulación y medición en experimentos del reactante y producto de la fotoconverción resulta identificable, siendo mayor la conducción de la vitamina D3 [34].…”

Section: Transporte De Electronesunclassified

La Nanoelectrónica y la Electrónica Molecular

2018

Rev. ECIPeru

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La Nanoelectrónica y la Electrónica Molecular Jorge M. Seminario and Karim Salazar Department of Chemical Engineering Department of Electrical and Computer Engineering Department of Materials Science and Engineering Texas A&M University College Station, Texas, USA E-mail: seminario@tamu.edu Recibido el 10 de diciembre del 2016; aceptado el 18 de diciembre del 2016 DOI: https://doi.org/10.33017/RevECIPeru2016.0007/ Resumen La nanotecnología ofrece herramientas para el diseño de sensores automatizados capaces de neutralizar agentes tóxicos mediante el desarrollo de operaciones lógicas y comunicación de la información. El uso de componentes moleculares en la fabricación de nanosensores, resulta ventajoso debido a la alta capacidad de transmisión de información, eficiencia y rapidez de las operaciones. El objetivo es desarrollar nanosensores inteligentes mediante operadores lógicos en base a la interacción del potencial electrostático molecular y el transporte de información mediante señales vibracionales. El presente trabajo muestra resultados preliminares basados en principios básicos de la materia, como la mecánica cuántica, mecánica molecular y dinámica molecular. Las cascadas de compuertas lógicas moleculares operarían a través de señales basadas en el potencial electrostático molecular. Permitiendo la realización de funciones matemáticas de todo tipo mediante arreglos de compuertas lógicas. Siendo los valores positivo y negativo del potencial electrostático señales de entrada y salida de una compuerta lógica. Finalmente, la información contenida en la salida seria transportada mediante fluctuaciones de los modos vibracionales a través de moléculas lineales en el rango de terahertz (THz). Descriptores: Nanotecnología, nano-sensores programables, compuertas lógicas moleculares, potenciales electrostáticas moleculares, transporte eléctrico, señales vibracionales. Abstract Nanotechnology offers tools for the design of automated sensors capable of neutralizing toxic agents through the development of logical operations and communication of information. The use of molecular components in the manufacture of nanosensors is advantageous because of the high capacity of information transmission, efficiency and speed of operations. The goal is to develop intelligent nanosensors using logical operators based on the molecular electrostatic potential interactions and the transport of information through vibrational signals. The current work shows preliminary results based on basic principles of matter, such as quantum mechanics, molecular mechanics and molecular dynamics. The cascades of molecular gates would operate through signals based on molecular electrostatic potential. These logical gate arrays will allow us to perform all kind of mathematical functions. The positive and negative values of the molecular electrostatic potential will be the input and output signals of a logic gate. Finally, the information contained in the output will be transported through linear molecules by fluctuations of vibrational modes in the terahertz (THz) range. Keywords: Nanotechnology, programmable nano-sensors, logic gates, molecular electrostatic potential, electron transport, vibrational signals.

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Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D₃

Cited by 13 publications

References 39 publications

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D₃

La Nanoelectrónica y la Electrónica Molecular

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Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3

Cited by 13 publications

References 39 publications

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

First-Principles Prediction of Wavelength-Dependent Product Quantum Yields

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

La Nanoelectrónica y la Electrónica Molecular

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Product

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Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D₃

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D₃