Asset Details
Do you wish to reserve the book?
Experimental Determination of the Unusual CH Stretch Frequency of Protonated Fullerenes
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Experimental Determination of the Unusual CH Stretch Frequency of Protonated Fullerenes
Do you wish to request the book?
Experimental Determination of the Unusual CH Stretch Frequency of Protonated Fullerenes
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Experimental Determination of the Unusual CH Stretch Frequency of Protonated Fullerenes
2024
Overview
We report experimental values for the CH stretch frequencies of the protonated fullerenes C60H+ and C70H+. Anharmonic frequency calculations at the B3LYP/6-31G level of theory, which are independent of empirical scaling factors, reproduce the experimental values to within approximately 5 cm−1. Scaling theoretical harmonic frequencies by applying factors derived for polycyclic aromatic hydrocarbons deviate significantly from the experimentally measured frequency. We attribute this deviation to the unusual hydrocarbon structure that affects the degree of anharmonicity of the CH stretch. This result allows us to propose an original, specific scaling factor of 0.9524 to correct harmonic frequencies of CH stretches of protonated fullerenes calculated at the B3LYP/6-311 + G(d,p) level of theory. The special spectral position of the protonated fullerene CH stretch bands makes it a diagnostic marker that may aid in their detection in the interstellar medium.
Publisher
IOP Publishing
