Eduardo Cueto Diaz

7 Questions 15 Answers 0 Followers

Questions related from Eduardo Cueto Diaz

Simulating an XPS spectrum using Koopmans' theory?

Hi, I am a beginner in this subject, but as I understood it is possible to predict (with certain accuracy) the XPS spectra of an organic molecule using NBO package from GAUSSIAN 09 My question...

03 March 2022 3,691 4 View

Senseless optimized geometry when computed in Gaussian 09. Any suggestion?

I am optimizing a molecule, benzenesulfonamide derivative, using the following route: "# opt b3lyp/6-31g geom=connectivity" Everything worked smoothly, however, I have an issue with the...

15 September 2021 3,771 9 View

Why is my molecular rotor displaying a bathochromic shift in toluene compared to MeOH or EtOH?

Hello, I am studying the photophysical properties of a molecular rotor which unexcpectedly, shows a lambda(max, absorption) = 565 nm in toluene, but a lambda (max, absorption) = 540 nm in MeOH...

16 September 2020 7,983 3 View

Re-start a TD-DFT calculation, after suddenly computer rebooting?

Hi people I am very disappointed as I was about to get my optimized geometry after 5 days, but suddenly my @#@# computer decided to reboot. How can I restart my job? 1- This is the...

02 June 2019 5,867 3 View

Struggling with a Knoevenagel condensation between a 4-picolinium salt derivative and a aromatic aldehyde, any suggestion?

I tried to deprotonate the methyl group of the picolinium salt, in order to attack the C=O belonging to the aromatic aldehyde. However the majoritary compound obtained is the condensation between...

27 April 2018 6,254 4 View

I wonder if apart from Avogadro there's a good software for modelling dendrimers, semi-empirical (speed calculation method)?

I am currently writing a manuscript where are involved two type of luminescent dendrimers (one is bearing vinyl-flexible bonds, whereas the other one is bearing more rigid ethynyl bonds). From...

19 March 2017 6,996 1 View

Black/White printed book

Hi, I recently purchased a printed-book from Elsevier...I was expecting a colour copy of the book, but surprisingly is only available in the electronic format.... Why is that?, any ideas? Thanks

01 January 1970 2,522 4 View