From owner-chemistry&$at$&ccl.net Thu Sep 20 09:43:00 2018
From: "Norrby, Per-Ola Per-Ola.Norrby/./astrazeneca.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: Strange value for Optical Rotation in g09
Message-Id: <-53469-180920005910-21006-QOUuFlCHPhzYDISe1L0CHA{}server.ccl.net>
X-Original-From: "Norrby, Per-Ola" <Per-Ola.Norrby{:}astrazeneca.com>
Content-Language: sv-SE
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="utf-8"
Date: Thu, 20 Sep 2018 04:58:56 +0000
MIME-Version: 1.0


Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby=astrazeneca.com]
No, it’s not correct. For those very strongly rotating, the experiment is performed with dilution, the calculation gives you the standard state value. Helicenes can reach several thousand °, need strong dilution to bring it to a concentration where a traditional polarimeter can measure it.

To have a safe experiment, always confirm you have a linear response to dilution.

Per-Ola

Sent from my iPhone

> On 20 Sep 2018, at 04:29, Eduardo Lemos de Sa edulsa%%ufpr.br <owner-chemistry _ ccl.net> wrote:
>
>
> Sent to CCL by: "Eduardo Lemos de  Sa" [edulsa**ufpr.br]
> Dear
>
> I have performed calculations on g09 aiming to determine optical rotation
> values for some organic molecules. Almost results are fine (apparently)
> but, one of them pointed me a value of -470.91 (degrees). Of course, I can
> add +360 and find a crude value of -110.91 . Please, could you give some
> advise if this is correct?
>
> Thank you in advance
>
> My best wishes
>
> Eduardo>      https://clicktime.symantec.com/a/1/KFcoT6n7_A2GT5R2V8X8ljFSw7crS__S__rkKWoQfRU=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message>      https://clicktime.symantec.com/a/1/KFcoT6n7_A2GT5R2V8X8ljFSw7crS__S__rkKWoQfRU=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message>      https://clicktime.symantec.com/a/1/OWRirevsEnOPikVATTZHKQvSNlOMC1MJUkLiYgbhTis=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsub_unsub.shtml
>
> Before posting, check wait time at: https://clicktime.symantec.com/a/1/Asdzc42SFA5lGzHAMueMagVEkqZ0OF79EPTIEN7wNzs=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net
>
> Job: https://clicktime.symantec.com/a/1/JKOPWzlzWyKQm2tudjd9CZBr2zB_o_bGUW3sMDTHPrs=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fjobs
> Conferences: https://clicktime.symantec.com/a/1/UptFZUyC6m04mALTDcMDaLHCv9hQ3CoOl3o7Bc2pk2E=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fserver.ccl.net%2Fchemistry%2Fannouncements%2Fconferences%2F
>
> Search Messages: https://clicktime.symantec.com/a/1/jBUCj6rWf-IT1cui5DbkHQBmrqqSlGeMBYavsVLEwFA=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsearchccl%2Findex.shtml>      https://clicktime.symantec.com/a/1/RMDV-uaXe9CILjt-fEAdT2E6q02CUlN7haV58mppybE=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fspammers.txt
>
> RTFI: https://clicktime.symantec.com/a/1/CZL-PYg8lktN60TU1aPR62ofRkF6gkqeYzIX33_9UJs=?d=p7qftUdrzzirEMPcDGslD_ks0GFL4UTg4m88irG23_0whuaExYWFM61UZNqiJn19yRUc-6Yldj8AhLlLpZUHBPuFlJGKGSV1qkX_7eT_iQUj8S_GXmkSXdxiyTukwX336m47_4KBxazYpbrgTLIpqz2X0ySvcL4Q55QgPFZo1lh9oRHb0e7gS8qolswGyfjQs--NGHBlqulMOsvCXx7i_KGdRcmm6QLSOzrmp0ih5IJCewQPFOqAqHahYhTnPHzp-LQyv_7EZul2ATWT2vnDHgrClLTxjqaubB2xkJbTZoaKiBf0hnxWaJEyLnnWZ3NE3kDiBI2BlW7LsrczDlKKEdkIX1u7UfbQL9vu9fohVy-8o5F6Hw10Bp1nF9MdhifgTUo2dv_fRgoSQf71kasRSxqN-SQb6vcKRRcWzJKVFm8UcwUIQxG8Mb7B_IV4He0JXvL-YdEF7x1tzdvaIko%3D&u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F
>
>
________________________________


Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.