From owner-chemistry@ccl.net Thu Feb 24 21:40:00 2011 From: "ashutosh gupta ashu1809 : gmail.com" To: CCL Subject: CCL: UV-VIS spectra values obtained computationally are different (TDDFT & CIS) for different concentrations Message-Id: <-44014-110224210529-20318-f/1wLbKI6HNCQJSswNteEQ%server.ccl.net> X-Original-From: ashutosh gupta Content-Type: multipart/alternative; boundary=00248c05002f4c5500049d11c344 Date: Fri, 25 Feb 2011 07:35:23 +0530 MIME-Version: 1.0 Sent to CCL by: ashutosh gupta [ashu1809 ~~ gmail.com] --00248c05002f4c5500049d11c344 Content-Type: text/plain; charset=ISO-8859-1 Hi, Greetings. I have a UV-Vis spectra of a compound at different concentrations. (10-2M to 10-5M) At higher concentration( ~10-2 M), the experimental peaks match well with TDDFT/6-31+G* values (400nm), whereas at lower concentration (~10-5M), the experimental peaks match with CIS/6-31+G* values (280 nm). The IR values obtained experimentally and computationally matches well (for DFT values). I would be thankful if someone could help me in knowing as to which value (TDDFT or CIS) to consider for assigning UV-VIS spectra computationally. thanking you. ashu --00248c05002f4c5500049d11c344 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
Greetings.

<= div>I have a UV-Vis spectra of a compound at different concentrations. (10-= 2M to 10-5M)

At higher concentration( ~10-2 M), the experimental pea= ks match well with TDDFT/6-31+G* values (400nm), whereas at lower concentra= tion (~10-5M), the experimental peaks match with CIS/6-31+G*=A0values (280 = nm).

The IR values obtained experimentally and computational= ly matches well (for DFT values).

I would be thank= ful if someone could help me in knowing as to which value (TDDFT or CIS) to= consider for assigning UV-VIS spectra computationally.

thanking you.
ashu
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